Molecule SMILES: OC1CCNC(=O)NC1
Rotational constants A, B, C (GHz): 2.96965, 1.23147, 0.96983
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1216.3624
Zero-point vibrational energy (Hartree): 0.162245
Internal energy at 0 K (Hartree): -456.384261
Internal energy at 298.15 K (Hartree): -456.375641
Enthalpy at 298.15 K (Hartree): -456.374697
Free energy at 298.15 K (Hartree): -456.417445
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -1788.897009619
Atomization energy at 298.15 K (kcal/mol): -1800.37352172
Atomization enthalpy at 298.15 K (kcal/mol): -1811.0424297381
Atomization free energy at 298.15 K (kcal/mol): -1659.593132588