Molecule SMILES: CCC1(O)CC1CC#C
Rotational constants A, B, C (GHz): 3.67531, 0.79905, 0.74002
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1606.4687
Zero-point vibrational energy (Hartree): 0.179119
Internal energy at 0 K (Hartree): -387.044284
Internal energy at 298.15 K (Hartree): -387.033812
Enthalpy at 298.15 K (Hartree): -387.032868
Free energy at 298.15 K (Hartree): -387.079978
Heat capacity at 298.15 K (cal/mol K): 38.852
Atomization energy at 0 K (kcal/mol): -2009.4425777771
Atomization energy at 298.15 K (kcal/mol): -2021.535931225
Atomization enthalpy at 298.15 K (kcal/mol): -2033.390831253
Atomization free energy at 298.15 K (kcal/mol): -1869.215024074