Molecule SMILES: O=C1CCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.46298, 1.01103, 0.81928
Dipole moment mu (Debye): 4.3231
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1361.5607
Zero-point vibrational energy (Hartree): 0.135319
Internal energy at 0 K (Hartree): -421.845049
Internal energy at 298.15 K (Hartree): -421.836537
Enthalpy at 298.15 K (Hartree): -421.835593
Free energy at 298.15 K (Hartree): -421.878894
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1748.4302092271
Atomization energy at 298.15 K (kcal/mol): -1758.1986418301
Atomization enthalpy at 298.15 K (kcal/mol): -1767.681557838
Atomization free energy at 298.15 K (kcal/mol): -1633.528291255