Molecule SMILES: C1CC(C1)(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.15496, 1.68289, 1.15304
Dipole moment mu (Debye): 1.894
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1097.6791
Zero-point vibrational energy (Hartree): 0.147236
Internal energy at 0 K (Hartree): -439.12139
Internal energy at 298.15 K (Hartree): -439.112534
Enthalpy at 298.15 K (Hartree): -439.111589
Free energy at 298.15 K (Hartree): -439.155507
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1772.8898825381
Atomization energy at 298.15 K (kcal/mol): -1783.3303772801
Atomization enthalpy at 298.15 K (kcal/mol): -1793.405661784
Atomization free energy at 298.15 K (kcal/mol): -1651.1650592091