Molecule SMILES: N=COC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.58534, 1.09987, 1.04605
Dipole moment mu (Debye): 3.278
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1181.7228
Zero-point vibrational energy (Hartree): 0.148055
Internal energy at 0 K (Hartree): -401.890877
Internal energy at 298.15 K (Hartree): -401.883172
Enthalpy at 298.15 K (Hartree): -401.882228
Free energy at 298.15 K (Hartree): -401.924056
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1764.916753184
Atomization energy at 298.15 K (kcal/mol): -1776.080138294
Atomization enthalpy at 298.15 K (kcal/mol): -1786.156050307
Atomization free energy at 298.15 K (kcal/mol): -1642.859350085