Molecule SMILES: CC1(CC2COC12)C#C
Rotational constants A, B, C (GHz): 3.19546, 1.30104, 1.18849
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1119.1976
Zero-point vibrational energy (Hartree): 0.158053
Internal energy at 0 K (Hartree): -385.822847
Internal energy at 298.15 K (Hartree): -385.814268
Enthalpy at 298.15 K (Hartree): -385.813323
Free energy at 298.15 K (Hartree): -385.855869
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1870.8314872581
Atomization energy at 298.15 K (kcal/mol): -1882.3356097551
Atomization enthalpy at 298.15 K (kcal/mol): -1893.003890264
Atomization free energy at 298.15 K (kcal/mol): -1742.298191279