Molecule SMILES: C1CC1C(=O)CNC=O
Rotational constants A, B, C (GHz): 5.39558, 0.69813, 0.65195
Dipole moment mu (Debye): 3.458
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1693.0433
Zero-point vibrational energy (Hartree): 0.146671
Internal energy at 0 K (Hartree): -439.121546
Internal energy at 298.15 K (Hartree): -439.112202
Enthalpy at 298.15 K (Hartree): -439.111258
Free energy at 298.15 K (Hartree): -439.157669
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1772.9877739421
Atomization energy at 298.15 K (kcal/mol): -1783.122044292
Atomization enthalpy at 298.15 K (kcal/mol): -1793.197956305
Atomization free energy at 298.15 K (kcal/mol): -1652.521733667