Molecule SMILES: CN1C2CC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.73597, 1.55334, 1.28476
Dipole moment mu (Debye): 5.1492
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.144
Electronic spatial extent r2 (Bohr^2): 1018.7242
Zero-point vibrational energy (Hartree): 0.124025
Internal energy at 0 K (Hartree): -437.86036
Internal energy at 298.15 K (Hartree): -437.852691
Enthalpy at 298.15 K (Hartree): -437.851747
Free energy at 298.15 K (Hartree): -437.892453
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1609.4338281821
Atomization energy at 298.15 K (kcal/mol): -1618.842070619
Atomization enthalpy at 298.15 K (kcal/mol): -1627.731990622
Atomization free energy at 298.15 K (kcal/mol): -1499.809888409