Molecule SMILES: CCC1(CO1)C(O)C#C
Rotational constants A, B, C (GHz): 2.44422, 1.26806, 1.03599
Dipole moment mu (Debye): 1.7031
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1238.0827
Zero-point vibrational energy (Hartree): 0.155625
Internal energy at 0 K (Hartree): -422.964444
Internal energy at 298.15 K (Hartree): -422.954339
Enthalpy at 298.15 K (Hartree): -422.953395
Free energy at 298.15 K (Hartree): -422.999756
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -1823.0090263681
Atomization energy at 298.15 K (kcal/mol): -1833.554942622
Atomization enthalpy at 298.15 K (kcal/mol): -1844.2238506401
Atomization free energy at 298.15 K (kcal/mol): -1695.656702327