Molecule SMILES: OCCC1CCNC1=O
Rotational constants A, B, C (GHz): 3.32939, 0.94634, 0.77257
Dipole moment mu (Debye): 4.1337
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1469.1449
Zero-point vibrational energy (Hartree): 0.172301
Internal energy at 0 K (Hartree): -440.331325
Internal energy at 298.15 K (Hartree): -440.322025
Enthalpy at 298.15 K (Hartree): -440.32108
Free energy at 298.15 K (Hartree): -440.366033
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1904.2833645391
Atomization energy at 298.15 K (kcal/mol): -1916.2223507731
Atomization enthalpy at 298.15 K (kcal/mol): -1927.483627287
Atomization free energy at 298.15 K (kcal/mol): -1769.5584372571