Molecule SMILES: OCCC1CCN1C=O
Rotational constants A, B, C (GHz): 2.44956, 0.97382, 0.73735
Dipole moment mu (Debye): 3.244
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1528.2324
Zero-point vibrational energy (Hartree): 0.170396
Internal energy at 0 K (Hartree): -440.289264
Internal energy at 298.15 K (Hartree): -440.279483
Enthalpy at 298.15 K (Hartree): -440.278539
Free energy at 298.15 K (Hartree): -440.325105
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1877.8897084901
Atomization energy at 298.15 K (kcal/mol): -1889.5268628951
Atomization enthalpy at 298.15 K (kcal/mol): -1900.788766918
Atomization free energy at 298.15 K (kcal/mol): -1743.8757489051