Molecule SMILES: C1CC1(CC(=O)N)C=O
Rotational constants A, B, C (GHz): 2.89898, 1.14035, 0.93644
Dipole moment mu (Debye): 6.1094
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1269.45
Zero-point vibrational energy (Hartree): 0.14561
Internal energy at 0 K (Hartree): -439.121735
Internal energy at 298.15 K (Hartree): -439.112027
Enthalpy at 298.15 K (Hartree): -439.111083
Free energy at 298.15 K (Hartree): -439.157235
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -1773.106373143
Atomization energy at 298.15 K (kcal/mol): -1783.0122302171
Atomization enthalpy at 298.15 K (kcal/mol): -1793.08814223
Atomization free energy at 298.15 K (kcal/mol): -1652.249394761