Molecule SMILES: OCC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.48386, 1.27758, 1.00691
Dipole moment mu (Debye): 1.1429
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1234.8695
Zero-point vibrational energy (Hartree): 0.157976
Internal energy at 0 K (Hartree): -385.827211
Internal energy at 298.15 K (Hartree): -385.818112
Enthalpy at 298.15 K (Hartree): -385.817168
Free energy at 298.15 K (Hartree): -385.861073
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1873.569936534
Atomization energy at 298.15 K (kcal/mol): -1884.7477543511
Atomization enthalpy at 298.15 K (kcal/mol): -1895.416662369
Atomization free energy at 298.15 K (kcal/mol): -1745.563748115