Molecule SMILES: CC1(CC(=O)C1)C(=O)N
Rotational constants A, B, C (GHz): 3.21909, 1.15347, 0.99075
Dipole moment mu (Debye): 5.1129
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1210.8219
Zero-point vibrational energy (Hartree): 0.145617
Internal energy at 0 K (Hartree): -439.133169
Internal energy at 298.15 K (Hartree): -439.12382
Enthalpy at 298.15 K (Hartree): -439.122876
Free energy at 298.15 K (Hartree): -439.167786
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1780.2813110491
Atomization energy at 298.15 K (kcal/mol): -1790.4124438541
Atomization enthalpy at 298.15 K (kcal/mol): -1800.4883558671
Atomization free energy at 298.15 K (kcal/mol): -1658.87024222