Molecule SMILES: O=C1C2CN2C1CC#N
Rotational constants A, B, C (GHz): 3.29023, 1.13865, 0.92893
Dipole moment mu (Debye): 3.4033
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1203.8307
Zero-point vibrational energy (Hartree): 0.112456
Internal energy at 0 K (Hartree): -416.785184
Internal energy at 298.15 K (Hartree): -416.777301
Enthalpy at 298.15 K (Hartree): -416.776357
Free energy at 298.15 K (Hartree): -416.818485
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1550.3318930171
Atomization energy at 298.15 K (kcal/mol): -1558.7172957841
Atomization enthalpy at 298.15 K (kcal/mol): -1567.014219782
Atomization free energy at 298.15 K (kcal/mol): -1448.0993817551