Molecule SMILES: CC1(O)C2CC1(N2)C=O
Rotational constants A, B, C (GHz): 2.13828, 1.70837, 1.40548
Dipole moment mu (Debye): 1.4708
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1020.5457
Zero-point vibrational energy (Hartree): 0.146299
Internal energy at 0 K (Hartree): -439.019234
Internal energy at 298.15 K (Hartree): -439.010544
Enthalpy at 298.15 K (Hartree): -439.0096
Free energy at 298.15 K (Hartree): -439.052754
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1708.7860731341
Atomization energy at 298.15 K (kcal/mol): -1719.33073437
Atomization enthalpy at 298.15 K (kcal/mol): -1729.406646383
Atomization free energy at 298.15 K (kcal/mol): -1586.686626932