Molecule SMILES: N=C1OC2CC3CC3C12
Rotational constants A, B, C (GHz): 3.06381, 1.68253, 1.36111
Dipole moment mu (Debye): 2.852
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 975.4163
Zero-point vibrational energy (Hartree): 0.150519
Internal energy at 0 K (Hartree): -401.948154
Internal energy at 298.15 K (Hartree): -401.94125
Enthalpy at 298.15 K (Hartree): -401.940306
Free energy at 298.15 K (Hartree): -401.979447
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1800.858586177
Atomization energy at 298.15 K (kcal/mol): -1812.524605996
Atomization enthalpy at 298.15 K (kcal/mol): -1822.600518009
Atomization free energy at 298.15 K (kcal/mol): -1677.617701104