Molecule SMILES: NC1C2CCC2OC1=O
Rotational constants A, B, C (GHz): 2.65434, 1.68788, 1.23189
Dipole moment mu (Debye): 3.8939
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1033.547
Zero-point vibrational energy (Hartree): 0.149956
Internal energy at 0 K (Hartree): -439.114184
Internal energy at 298.15 K (Hartree): -439.106485
Enthalpy at 298.15 K (Hartree): -439.10554
Free energy at 298.15 K (Hartree): -439.146539
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1768.3680526841
Atomization energy at 298.15 K (kcal/mol): -1779.5345753391
Atomization enthalpy at 298.15 K (kcal/mol): -1789.609859843
Atomization free energy at 298.15 K (kcal/mol): -1645.5375584971