Molecule SMILES: O=CC1CN2CC12C#C
Rotational constants A, B, C (GHz): 2.86596, 1.31032, 1.09064
Dipole moment mu (Debye): 1.7455
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1121.8768
Zero-point vibrational energy (Hartree): 0.122427
Internal energy at 0 K (Hartree): -400.672144
Internal energy at 298.15 K (Hartree): -400.663801
Enthalpy at 298.15 K (Hartree): -400.662857
Free energy at 298.15 K (Hartree): -400.705502
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1628.002447001
Atomization energy at 298.15 K (kcal/mol): -1636.988375881
Atomization enthalpy at 298.15 K (kcal/mol): -1645.878295884
Atomization free energy at 298.15 K (kcal/mol): -1519.4283297851