Molecule SMILES: CC1CCC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.31316, 1.59028, 1.06632
Dipole moment mu (Debye): 6.1324
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1142.7254
Zero-point vibrational energy (Hartree): 0.147806
Internal energy at 0 K (Hartree): -439.157667
Internal energy at 298.15 K (Hartree): -439.14905
Enthalpy at 298.15 K (Hartree): -439.148106
Free energy at 298.15 K (Hartree): -439.191181
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1795.6540265311
Atomization energy at 298.15 K (kcal/mol): -1806.244495924
Atomization enthalpy at 298.15 K (kcal/mol): -1816.320407937
Atomization free energy at 298.15 K (kcal/mol): -1673.550815275