Molecule SMILES: CCN1C(C)CNC1=O
Rotational constants A, B, C (GHz): 2.09567, 1.66093, 1.07265
Dipole moment mu (Debye): 3.8534
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1197.1593
Zero-point vibrational energy (Hartree): 0.183883
Internal energy at 0 K (Hartree): -420.467801
Internal energy at 298.15 K (Hartree): -420.458327
Enthalpy at 298.15 K (Hartree): -420.457383
Free energy at 298.15 K (Hartree): -420.502365
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1977.652344328
Atomization energy at 298.15 K (kcal/mol): -1990.37069674
Atomization enthalpy at 298.15 K (kcal/mol): -2002.225596768
Atomization free energy at 298.15 K (kcal/mol): -1836.099491617