Molecule SMILES: O=CC1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.36449, 1.33817, 0.99979
Dipole moment mu (Debye): 3.2105
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1203.8465
Zero-point vibrational energy (Hartree): 0.134355
Internal energy at 0 K (Hartree): -384.635893
Internal energy at 298.15 K (Hartree): -384.627436
Enthalpy at 298.15 K (Hartree): -384.626492
Free energy at 298.15 K (Hartree): -384.669132
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1753.8587895861
Atomization energy at 298.15 K (kcal/mol): -1763.662362693
Atomization enthalpy at 298.15 K (kcal/mol): -1773.145278701
Atomization free energy at 298.15 K (kcal/mol): -1638.8326248321