Molecule SMILES: OC1C2CC2C=C1C#C
Rotational constants A, B, C (GHz): 3.23765, 1.38386, 1.0787
Dipole moment mu (Debye): 1.0039
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1112.3534
Zero-point vibrational energy (Hartree): 0.135696
Internal energy at 0 K (Hartree): -384.652854
Internal energy at 298.15 K (Hartree): -384.644758
Enthalpy at 298.15 K (Hartree): -384.643814
Free energy at 298.15 K (Hartree): -384.685275
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1764.501969735
Atomization energy at 298.15 K (kcal/mol): -1774.5320735911
Atomization enthalpy at 298.15 K (kcal/mol): -1784.014989599
Atomization free energy at 298.15 K (kcal/mol): -1648.962502619