Molecule SMILES: O=C1C2CN2CC1C#N
Rotational constants A, B, C (GHz): 2.36483, 1.68652, 1.29727
Dipole moment mu (Debye): 3.4712
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 990.4147
Zero-point vibrational energy (Hartree): 0.113957
Internal energy at 0 K (Hartree): -416.813482
Internal energy at 298.15 K (Hartree): -416.806088
Enthalpy at 298.15 K (Hartree): -416.805144
Free energy at 298.15 K (Hartree): -416.845693
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1568.0891426991
Atomization energy at 298.15 K (kcal/mol): -1576.7813973671
Atomization enthalpy at 298.15 K (kcal/mol): -1585.078321365
Atomization free energy at 298.15 K (kcal/mol): -1465.172646627