Molecule SMILES: CN1C2CC1C1(C)OC21
Rotational constants A, B, C (GHz): 2.68161, 1.77229, 1.493
Dipole moment mu (Debye): 1.6733
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 991.3617
Zero-point vibrational energy (Hartree): 0.170887
Internal energy at 0 K (Hartree): -403.082238
Internal energy at 298.15 K (Hartree): -403.074142
Enthalpy at 298.15 K (Hartree): -403.073198
Free energy at 298.15 K (Hartree): -403.114729
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1884.6548830191
Atomization energy at 298.15 K (kcal/mol): -1897.3500175981
Atomization enthalpy at 298.15 K (kcal/mol): -1908.611921621
Atomization free energy at 298.15 K (kcal/mol): -1748.794791956