Molecule SMILES: CCC1(O)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.862, 1.14654, 0.95991
Dipole moment mu (Debye): 2.0124
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1325.6232
Zero-point vibrational energy (Hartree): 0.178304
Internal energy at 0 K (Hartree): -387.04748
Internal energy at 298.15 K (Hartree): -387.03677
Enthalpy at 298.15 K (Hartree): -387.035826
Free energy at 298.15 K (Hartree): -387.08257
Heat capacity at 298.15 K (cal/mol K): 40.03
Atomization energy at 0 K (kcal/mol): -2011.4480965411
Atomization energy at 298.15 K (kcal/mol): -2023.392102847
Atomization enthalpy at 298.15 K (kcal/mol): -2035.247002875
Atomization free energy at 298.15 K (kcal/mol): -1870.841527402