Molecule SMILES: CCC1COCOC1=O
Rotational constants A, B, C (GHz): 2.45357, 1.47004, 1.0811
Dipole moment mu (Debye): 3.2295
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1165.1127
Zero-point vibrational energy (Hartree): 0.159944
Internal energy at 0 K (Hartree): -460.20204
Internal energy at 298.15 K (Hartree): -460.193339
Enthalpy at 298.15 K (Hartree): -460.192395
Free energy at 298.15 K (Hartree): -460.235944
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1835.4268019691
Atomization energy at 298.15 K (kcal/mol): -1846.85311335
Atomization enthalpy at 298.15 K (kcal/mol): -1857.522021368
Atomization free energy at 298.15 K (kcal/mol): -1706.934921584