Molecule SMILES: CC1NC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.43251, 1.72589, 1.25526
Dipole moment mu (Debye): 3.9675
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1065.2782
Zero-point vibrational energy (Hartree): 0.173949
Internal energy at 0 K (Hartree): -403.190202
Internal energy at 298.15 K (Hartree): -403.182446
Enthalpy at 298.15 K (Hartree): -403.181502
Free energy at 298.15 K (Hartree): -403.222207
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1952.403264695
Atomization energy at 298.15 K (kcal/mol): -1965.3117523341
Atomization enthalpy at 298.15 K (kcal/mol): -1976.573656357
Atomization free energy at 298.15 K (kcal/mol): -1816.238204258