Molecule SMILES: OC1C(O)C1CN1CC1
Rotational constants A, B, C (GHz): 3.19918, 1.02304, 0.93079
Dipole moment mu (Debye): 2.3366
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1329.9477
Zero-point vibrational energy (Hartree): 0.170228
Internal energy at 0 K (Hartree): -440.21652
Internal energy at 298.15 K (Hartree): -440.207353
Enthalpy at 298.15 K (Hartree): -440.206408
Free energy at 298.15 K (Hartree): -440.250714
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1832.2421937941
Atomization energy at 298.15 K (kcal/mol): -1844.264638725
Atomization enthalpy at 298.15 K (kcal/mol): -1855.525915239
Atomization free energy at 298.15 K (kcal/mol): -1697.1947268861