Molecule SMILES: CCC12CC(O1)C1NC21
Rotational constants A, B, C (GHz): 3.39264, 1.42498, 1.25185
Dipole moment mu (Debye): 2.9436
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1082.9773
Zero-point vibrational energy (Hartree): 0.171986
Internal energy at 0 K (Hartree): -403.08606
Internal energy at 298.15 K (Hartree): -403.078359
Enthalpy at 298.15 K (Hartree): -403.077415
Free energy at 298.15 K (Hartree): -403.118109
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1887.053222417
Atomization energy at 298.15 K (kcal/mol): -1899.996223051
Atomization enthalpy at 298.15 K (kcal/mol): -1911.258127074
Atomization free energy at 298.15 K (kcal/mol): -1750.9157723761