Molecule SMILES: N=COC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.60466, 1.18131, 1.05379
Dipole moment mu (Debye): 3.5483
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1177.7658
Zero-point vibrational energy (Hartree): 0.14754
Internal energy at 0 K (Hartree): -401.858913
Internal energy at 298.15 K (Hartree): -401.850947
Enthalpy at 298.15 K (Hartree): -401.850002
Free energy at 298.15 K (Hartree): -401.892525
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1744.859055508
Atomization energy at 298.15 K (kcal/mol): -1755.858660769
Atomization enthalpy at 298.15 K (kcal/mol): -1765.933945273
Atomization free energy at 298.15 K (kcal/mol): -1623.073363806