Molecule SMILES: OCCCN1CC1C=O
Rotational constants A, B, C (GHz): 4.51839, 0.58765, 0.54281
Dipole moment mu (Debye): 2.8082
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1981.5535
Zero-point vibrational energy (Hartree): 0.168489
Internal energy at 0 K (Hartree): -440.250128
Internal energy at 298.15 K (Hartree): -440.239945
Enthalpy at 298.15 K (Hartree): -440.239001
Free energy at 298.15 K (Hartree): -440.286688
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -1853.3315162661
Atomization energy at 298.15 K (kcal/mol): -1864.716412053
Atomization enthalpy at 298.15 K (kcal/mol): -1875.978316076
Atomization free energy at 298.15 K (kcal/mol): -1719.7687356521