Molecule SMILES: CC12NC1C1CCC21O
Rotational constants A, B, C (GHz): 2.4691, 1.83913, 1.37083
Dipole moment mu (Debye): 0.9717
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1019.1733
Zero-point vibrational energy (Hartree): 0.170614
Internal energy at 0 K (Hartree): -403.085514
Internal energy at 298.15 K (Hartree): -403.077208
Enthalpy at 298.15 K (Hartree): -403.076263
Free energy at 298.15 K (Hartree): -403.117609
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1886.710602503
Atomization energy at 298.15 K (kcal/mol): -1899.273960192
Atomization enthalpy at 298.15 K (kcal/mol): -1910.535236706
Atomization free energy at 298.15 K (kcal/mol): -1750.6020178761