Molecule SMILES: CN1C2CC1(C=O)C2=O
Rotational constants A, B, C (GHz): 2.28281, 1.5348, 1.47746
Dipole moment mu (Debye): 2.8532
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1000.059
Zero-point vibrational energy (Hartree): 0.122152
Internal energy at 0 K (Hartree): -437.830031
Internal energy at 298.15 K (Hartree): -437.821694
Enthalpy at 298.15 K (Hartree): -437.82075
Free energy at 298.15 K (Hartree): -437.863059
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1590.4021077211
Atomization energy at 298.15 K (kcal/mol): -1599.391174146
Atomization enthalpy at 298.15 K (kcal/mol): -1608.281094149
Atomization free energy at 298.15 K (kcal/mol): -1481.3648888631