Molecule SMILES: COC1CC1C#CC
Rotational constants A, B, C (GHz): 3.68818, 1.08704, 0.90972
Dipole moment mu (Debye): 1.0922
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1327.7204
Zero-point vibrational energy (Hartree): 0.15126
Internal energy at 0 K (Hartree): -347.753071
Internal energy at 298.15 K (Hartree): -347.74358
Enthalpy at 298.15 K (Hartree): -347.742636
Free energy at 298.15 K (Hartree): -347.788863
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1730.894470222
Atomization energy at 298.15 K (kcal/mol): -1740.937124258
Atomization enthalpy at 298.15 K (kcal/mol): -1751.01366378
Atomization free energy at 298.15 K (kcal/mol): -1613.226492578