Molecule SMILES: C1CC1C(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.35186, 1.40102, 1.15484
Dipole moment mu (Debye): 0.9691
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1019.3391
Zero-point vibrational energy (Hartree): 0.118666
Internal energy at 0 K (Hartree): -399.841686
Internal energy at 298.15 K (Hartree): -399.83367
Enthalpy at 298.15 K (Hartree): -399.832725
Free energy at 298.15 K (Hartree): -399.874662
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1501.563776064
Atomization energy at 298.15 K (kcal/mol): -1509.865092625
Atomization enthalpy at 298.15 K (kcal/mol): -1518.162016623
Atomization free energy at 298.15 K (kcal/mol): -1401.621045143