Molecule SMILES: CCOC1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.44464, 1.177, 1.06487
Dipole moment mu (Debye): 2.5539
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1278.5476
Zero-point vibrational energy (Hartree): 0.168958
Internal energy at 0 K (Hartree): -440.303752
Internal energy at 298.15 K (Hartree): -440.293728
Enthalpy at 298.15 K (Hartree): -440.292784
Free energy at 298.15 K (Hartree): -440.339143
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -1886.981058882
Atomization energy at 298.15 K (kcal/mol): -1898.4657286
Atomization enthalpy at 298.15 K (kcal/mol): -1909.727632623
Atomization free energy at 298.15 K (kcal/mol): -1752.684720247