Molecule SMILES: CC1NC1(C)CNC=O
Rotational constants A, B, C (GHz): 4.00882, 0.79024, 0.76133
Dipole moment mu (Debye): 2.7597
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1575.7425
Zero-point vibrational energy (Hartree): 0.181362
Internal energy at 0 K (Hartree): -420.415933
Internal energy at 298.15 K (Hartree): -420.405567
Enthalpy at 298.15 K (Hartree): -420.404623
Free energy at 298.15 K (Hartree): -420.452272
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -1945.104707516
Atomization energy at 298.15 K (kcal/mol): -1957.2633219001
Atomization enthalpy at 298.15 K (kcal/mol): -1969.118221928
Atomization free energy at 298.15 K (kcal/mol): -1804.66568328