Molecule SMILES: O=C1CN2CC2C1C#N
Rotational constants A, B, C (GHz): 2.51704, 1.70117, 1.1595
Dipole moment mu (Debye): 3.9548
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1020.53
Zero-point vibrational energy (Hartree): 0.113277
Internal energy at 0 K (Hartree): -416.811816
Internal energy at 298.15 K (Hartree): -416.804333
Enthalpy at 298.15 K (Hartree): -416.803388
Free energy at 298.15 K (Hartree): -416.844352
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1567.0437127051
Atomization energy at 298.15 K (kcal/mol): -1575.6801190721
Atomization enthalpy at 298.15 K (kcal/mol): -1583.976415561
Atomization free energy at 298.15 K (kcal/mol): -1464.331157058