Molecule SMILES: CC1(OC1C#C)C1CO1
Rotational constants A, B, C (GHz): 3.7305, 1.07576, 0.95858
Dipole moment mu (Debye): 2.2221
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1246.0089
Zero-point vibrational energy (Hartree): 0.132532
Internal energy at 0 K (Hartree): -421.748125
Internal energy at 298.15 K (Hartree): -421.73909
Enthalpy at 298.15 K (Hartree): -421.738146
Free energy at 298.15 K (Hartree): -421.781895
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1687.6095269111
Atomization energy at 298.15 K (kcal/mol): -1697.0497723071
Atomization enthalpy at 298.15 K (kcal/mol): -1706.532688315
Atomization free energy at 298.15 K (kcal/mol): -1572.660545764