Molecule SMILES: OCC1CCC=C1CO
Rotational constants A, B, C (GHz): 1.71404, 1.60034, 0.86548
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1350.4145
Zero-point vibrational energy (Hartree): 0.182255
Internal energy at 0 K (Hartree): -424.229088
Internal energy at 298.15 K (Hartree): -424.219316
Enthalpy at 298.15 K (Hartree): -424.218371
Free energy at 298.15 K (Hartree): -424.263966
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1988.7328982501
Atomization energy at 298.15 K (kcal/mol): -2001.2648804891
Atomization enthalpy at 298.15 K (kcal/mol): -2013.119153008
Atomization free energy at 298.15 K (kcal/mol): -1847.7372735311