Molecule SMILES: CC1(CC1)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.54759, 1.23743, 1.07253
Dipole moment mu (Debye): 5.9775
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1201.2502
Zero-point vibrational energy (Hartree): 0.145257
Internal energy at 0 K (Hartree): -439.11137
Internal energy at 298.15 K (Hartree): -439.102056
Enthalpy at 298.15 K (Hartree): -439.101112
Free energy at 298.15 K (Hartree): -439.145623
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1766.6022423581
Atomization energy at 298.15 K (kcal/mol): -1776.7553379781
Atomization enthalpy at 298.15 K (kcal/mol): -1786.831249991
Atomization free energy at 298.15 K (kcal/mol): -1644.962760253