Molecule SMILES: C1C2C3CC(CCN12)O3
Rotational constants A, B, C (GHz): 2.64636, 1.89555, 1.43657
Dipole moment mu (Debye): 2.2635
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 971.1141
Zero-point vibrational energy (Hartree): 0.174528
Internal energy at 0 K (Hartree): -403.103016
Internal energy at 298.15 K (Hartree): -403.096134
Enthalpy at 298.15 K (Hartree): -403.09519
Free energy at 298.15 K (Hartree): -403.133852
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1897.6932650211
Atomization energy at 298.15 K (kcal/mol): -1911.1501955261
Atomization enthalpy at 298.15 K (kcal/mol): -1922.412099549
Atomization free energy at 298.15 K (kcal/mol): -1760.7946465631