Molecule SMILES: CC12NC3CC1(O)C23O
Rotational constants A, B, C (GHz): 1.89796, 1.83269, 1.71305
Dipole moment mu (Debye): 0.6623
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 976.209
Zero-point vibrational energy (Hartree): 0.146665
Internal energy at 0 K (Hartree): -439.002944
Internal energy at 298.15 K (Hartree): -438.994376
Enthalpy at 298.15 K (Hartree): -438.993432
Free energy at 298.15 K (Hartree): -439.035425
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1698.5639515241
Atomization energy at 298.15 K (kcal/mol): -1709.185168858
Atomization enthalpy at 298.15 K (kcal/mol): -1719.261080871
Atomization free energy at 298.15 K (kcal/mol): -1575.812523471