Molecule SMILES: CC1CC2NC2C(=O)C1
Rotational constants A, B, C (GHz): 2.30784, 1.58069, 1.06258
Dipole moment mu (Debye): 3.2942
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1172.4622
Zero-point vibrational energy (Hartree): 0.172713
Internal energy at 0 K (Hartree): -403.163616
Internal energy at 298.15 K (Hartree): -403.155402
Enthalpy at 298.15 K (Hartree): -403.154458
Free energy at 298.15 K (Hartree): -403.196338
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1935.720310421
Atomization energy at 298.15 K (kcal/mol): -1948.341398938
Atomization enthalpy at 298.15 K (kcal/mol): -1959.603302961
Atomization free energy at 298.15 K (kcal/mol): -1800.0051739371