Molecule SMILES: C1CC1(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.60844, 2.31437, 1.35362
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 884.3023
Zero-point vibrational energy (Hartree): 0.118417
Internal energy at 0 K (Hartree): -399.841964
Internal energy at 298.15 K (Hartree): -399.834217
Enthalpy at 298.15 K (Hartree): -399.833273
Free energy at 298.15 K (Hartree): -399.874102
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1501.7382235661
Atomization energy at 298.15 K (kcal/mol): -1510.208340048
Atomization enthalpy at 298.15 K (kcal/mol): -1518.505891555
Atomization free energy at 298.15 K (kcal/mol): -1401.269640103