Molecule SMILES: N=COC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.86935, 1.23578, 1.03885
Dipole moment mu (Debye): 3.9173
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1167.1524
Zero-point vibrational energy (Hartree): 0.123412
Internal energy at 0 K (Hartree): -437.863462
Internal energy at 298.15 K (Hartree): -437.855355
Enthalpy at 298.15 K (Hartree): -437.85441
Free energy at 298.15 K (Hartree): -437.897258
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1611.3803611001
Atomization energy at 298.15 K (kcal/mol): -1620.513754595
Atomization enthalpy at 298.15 K (kcal/mol): -1629.403047089
Atomization free energy at 298.15 K (kcal/mol): -1502.8250691541