Molecule SMILES: CC(=O)N1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.80256, 1.1456, 1.08173
Dipole moment mu (Debye): 3.0925
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1140.1335
Zero-point vibrational energy (Hartree): 0.12237
Internal energy at 0 K (Hartree): -437.850444
Internal energy at 298.15 K (Hartree): -437.842165
Enthalpy at 298.15 K (Hartree): -437.841221
Free energy at 298.15 K (Hartree): -437.88396
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1603.211448938
Atomization energy at 298.15 K (kcal/mol): -1612.236910885
Atomization enthalpy at 298.15 K (kcal/mol): -1621.126830888
Atomization free energy at 298.15 K (kcal/mol): -1494.4804544721