Molecule SMILES: CC1CC2(O)CC12C#C
Rotational constants A, B, C (GHz): 1.89651, 1.73175, 1.10116
Dipole moment mu (Debye): 1.0413
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1168.1416
Zero-point vibrational energy (Hartree): 0.15664
Internal energy at 0 K (Hartree): -385.831659
Internal energy at 298.15 K (Hartree): -385.822285
Enthalpy at 298.15 K (Hartree): -385.821341
Free energy at 298.15 K (Hartree): -385.865271
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1876.3610965661
Atomization energy at 298.15 K (kcal/mol): -1887.3663494081
Atomization enthalpy at 298.15 K (kcal/mol): -1898.035257426
Atomization free energy at 298.15 K (kcal/mol): -1748.1980308971