Molecule SMILES: OC1CCC1(O)CC#C
Rotational constants A, B, C (GHz): 3.21382, 1.08584, 0.9861
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1259.0625
Zero-point vibrational energy (Hartree): 0.156766
Internal energy at 0 K (Hartree): -422.982527
Internal energy at 298.15 K (Hartree): -422.973058
Enthalpy at 298.15 K (Hartree): -422.972114
Free energy at 298.15 K (Hartree): -423.01661
Heat capacity at 298.15 K (cal/mol K): 36.206
Atomization energy at 0 K (kcal/mol): -1834.3562716151
Atomization energy at 298.15 K (kcal/mol): -1845.3012835931
Atomization enthalpy at 298.15 K (kcal/mol): -1855.970191611
Atomization free energy at 298.15 K (kcal/mol): -1706.2327390131