Molecule SMILES: CC1N2CC11CC(O)C21
Rotational constants A, B, C (GHz): 2.74984, 1.50351, 1.31959
Dipole moment mu (Debye): 3.1183
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1069.7966
Zero-point vibrational energy (Hartree): 0.170462
Internal energy at 0 K (Hartree): -402.983405
Internal energy at 298.15 K (Hartree): -402.975151
Enthalpy at 298.15 K (Hartree): -402.974207
Free energy at 298.15 K (Hartree): -403.015637
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1822.636286022
Atomization energy at 298.15 K (kcal/mol): -1835.232274179
Atomization enthalpy at 298.15 K (kcal/mol): -1846.494178202
Atomization free energy at 298.15 K (kcal/mol): -1686.6136701281