Molecule SMILES: OCC1CCN(C1)C=O
Rotational constants A, B, C (GHz): 3.99897, 0.86619, 0.73753
Dipole moment mu (Debye): 5.2821
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1509.2421
Zero-point vibrational energy (Hartree): 0.171872
Internal energy at 0 K (Hartree): -440.318222
Internal energy at 298.15 K (Hartree): -440.308918
Enthalpy at 298.15 K (Hartree): -440.307974
Free energy at 298.15 K (Hartree): -440.35329
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1896.061114112
Atomization energy at 298.15 K (kcal/mol): -1907.9975903101
Atomization enthalpy at 298.15 K (kcal/mol): -1919.259494333
Atomization free energy at 298.15 K (kcal/mol): -1761.5620900701