Molecule SMILES: CC1(O)CNCC1=O
Rotational constants A, B, C (GHz): 2.63678, 2.258, 1.63586
Dipole moment mu (Debye): 0.9498
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 852.7331
Zero-point vibrational energy (Hartree): 0.142186
Internal energy at 0 K (Hartree): -401.015967
Internal energy at 298.15 K (Hartree): -401.007988
Enthalpy at 298.15 K (Hartree): -401.007043
Free energy at 298.15 K (Hartree): -401.048016
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1610.584052179
Atomization energy at 298.15 K (kcal/mol): -1620.685692061
Atomization enthalpy at 298.15 K (kcal/mol): -1630.168608069
Atomization free energy at 298.15 K (kcal/mol): -1496.688658643