Molecule SMILES: O=CC12CCN1C2C#C
Rotational constants A, B, C (GHz): 2.789, 1.37636, 1.11637
Dipole moment mu (Debye): 3.6839
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1103.8502
Zero-point vibrational energy (Hartree): 0.122483
Internal energy at 0 K (Hartree): -400.672503
Internal energy at 298.15 K (Hartree): -400.664196
Enthalpy at 298.15 K (Hartree): -400.663251
Free energy at 298.15 K (Hartree): -400.705474
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1628.2277227321
Atomization energy at 298.15 K (kcal/mol): -1637.2362419361
Atomization enthalpy at 298.15 K (kcal/mol): -1646.12553443
Atomization free energy at 298.15 K (kcal/mol): -1519.4107595331