Molecule SMILES: O=C(C#N)C1C2CCN12
Rotational constants A, B, C (GHz): 4.16704, 1.12101, 1.01775
Dipole moment mu (Debye): 3.8463
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1150.7788
Zero-point vibrational energy (Hartree): 0.112653
Internal energy at 0 K (Hartree): -416.769762
Internal energy at 298.15 K (Hartree): -416.761961
Enthalpy at 298.15 K (Hartree): -416.761017
Free energy at 298.15 K (Hartree): -416.802945
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1540.6544492191
Atomization energy at 298.15 K (kcal/mol): -1549.0913077241
Atomization enthalpy at 298.15 K (kcal/mol): -1557.388231722
Atomization free energy at 298.15 K (kcal/mol): -1438.3478918951