Molecule SMILES: CC1CC(C)(O1)C#C
Rotational constants A, B, C (GHz): 3.88192, 1.45763, 1.28332
Dipole moment mu (Debye): 1.646
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1026.6932
Zero-point vibrational energy (Hartree): 0.150968
Internal energy at 0 K (Hartree): -347.763768
Internal energy at 298.15 K (Hartree): -347.755039
Enthalpy at 298.15 K (Hartree): -347.754095
Free energy at 298.15 K (Hartree): -347.796806
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1737.6069339951
Atomization energy at 298.15 K (kcal/mol): -1748.1277498891
Atomization enthalpy at 298.15 K (kcal/mol): -1758.204289411
Atomization free energy at 298.15 K (kcal/mol): -1618.2107965651