Molecule SMILES: O=C1CC2CCC12C#C
Rotational constants A, B, C (GHz): 2.14514, 1.73464, 1.24572
Dipole moment mu (Debye): 2.9213
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1060.2372
Zero-point vibrational energy (Hartree): 0.13445
Internal energy at 0 K (Hartree): -384.650538
Internal energy at 298.15 K (Hartree): -384.642244
Enthalpy at 298.15 K (Hartree): -384.6413
Free energy at 298.15 K (Hartree): -384.683793
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1763.048658891
Atomization energy at 298.15 K (kcal/mol): -1772.954515965
Atomization enthalpy at 298.15 K (kcal/mol): -1782.437431973
Atomization free energy at 298.15 K (kcal/mol): -1648.032534281