Molecule SMILES: CC1(C)NC11C2CC1O2
Rotational constants A, B, C (GHz): 3.14575, 1.26987, 1.24682
Dipole moment mu (Debye): 2.8451
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1132.7161
Zero-point vibrational energy (Hartree): 0.169404
Internal energy at 0 K (Hartree): -403.04968
Internal energy at 298.15 K (Hartree): -403.041129
Enthalpy at 298.15 K (Hartree): -403.040185
Free energy at 298.15 K (Hartree): -403.08237
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1864.2244449971
Atomization energy at 298.15 K (kcal/mol): -1876.6340629811
Atomization enthalpy at 298.15 K (kcal/mol): -1887.895967004
Atomization free energy at 298.15 K (kcal/mol): -1728.4892282251