Molecule SMILES: OCC1NC1CCC=O
Rotational constants A, B, C (GHz): 4.49977, 0.58448, 0.55784
Dipole moment mu (Debye): 2.2615
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1951.2285
Zero-point vibrational energy (Hartree): 0.169434
Internal energy at 0 K (Hartree): -440.260355
Internal energy at 298.15 K (Hartree): -440.250243
Enthalpy at 298.15 K (Hartree): -440.249299
Free energy at 298.15 K (Hartree): -440.297463
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -1859.749050809
Atomization energy at 298.15 K (kcal/mol): -1871.1784997351
Atomization enthalpy at 298.15 K (kcal/mol): -1882.440403758
Atomization free energy at 298.15 K (kcal/mol): -1726.530145127