Molecule SMILES: C#CCC12CC1C1OC21
Rotational constants A, B, C (GHz): 3.64182, 1.15628, 1.04466
Dipole moment mu (Debye): 1.9529
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1169.9451
Zero-point vibrational energy (Hartree): 0.133984
Internal energy at 0 K (Hartree): -384.57143
Internal energy at 298.15 K (Hartree): -384.563459
Enthalpy at 298.15 K (Hartree): -384.562515
Free energy at 298.15 K (Hartree): -384.60427
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1713.4076769191
Atomization energy at 298.15 K (kcal/mol): -1723.5162194001
Atomization enthalpy at 298.15 K (kcal/mol): -1732.999135408
Atomization free energy at 298.15 K (kcal/mol): -1598.1311360741