Molecule SMILES: CCC(C)CNC=O
Rotational constants A, B, C (GHz): 4.94022, 0.88513, 0.84792
Dipole moment mu (Debye): 3.6745
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1430.936
Zero-point vibrational energy (Hartree): 0.187564
Internal energy at 0 K (Hartree): -366.301205
Internal energy at 298.15 K (Hartree): -366.291196
Enthalpy at 298.15 K (Hartree): -366.290251
Free energy at 298.15 K (Hartree): -366.337153
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1925.564077256
Atomization energy at 298.15 K (kcal/mol): -1937.9467123531
Atomization enthalpy at 298.15 K (kcal/mol): -1949.801612381
Atomization free energy at 298.15 K (kcal/mol): -1787.6294414391