Molecule SMILES: OC12CC1CC2C#C
Rotational constants A, B, C (GHz): 3.2973, 1.77, 1.48645
Dipole moment mu (Debye): 0.7787
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 894.9195
Zero-point vibrational energy (Hartree): 0.129206
Internal energy at 0 K (Hartree): -346.535625
Internal energy at 298.15 K (Hartree): -346.527984
Enthalpy at 298.15 K (Hartree): -346.52704
Free energy at 298.15 K (Hartree): -346.567211
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1594.787768122
Atomization energy at 298.15 K (kcal/mol): -1604.2142083201
Atomization enthalpy at 298.15 K (kcal/mol): -1613.104755832
Atomization free energy at 298.15 K (kcal/mol): -1487.851449396