Molecule SMILES: CCC1OCC1NC=O
Rotational constants A, B, C (GHz): 2.82332, 0.95869, 0.79763
Dipole moment mu (Debye): 2.8399
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1479.3551
Zero-point vibrational energy (Hartree): 0.170263
Internal energy at 0 K (Hartree): -440.295175
Internal energy at 298.15 K (Hartree): -440.285438
Enthalpy at 298.15 K (Hartree): -440.284494
Free energy at 298.15 K (Hartree): -440.331398
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -1881.598914189
Atomization energy at 298.15 K (kcal/mol): -1893.26367899
Atomization enthalpy at 298.15 K (kcal/mol): -1904.525583013
Atomization free energy at 298.15 K (kcal/mol): -1747.824663042