Molecule SMILES: CN1CC1C(C)(C)O
Rotational constants A, B, C (GHz): 3.05627, 1.5854, 1.42621
Dipole moment mu (Debye): 1.1225
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1017.1286
Zero-point vibrational energy (Hartree): 0.186
Internal energy at 0 K (Hartree): -366.227436
Internal energy at 298.15 K (Hartree): -366.217789
Enthalpy at 298.15 K (Hartree): -366.216844
Free energy at 298.15 K (Hartree): -366.26118
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -1879.273365835
Atomization energy at 298.15 K (kcal/mol): -1891.88315919
Atomization enthalpy at 298.15 K (kcal/mol): -1903.738059218
Atomization free energy at 298.15 K (kcal/mol): -1739.955700182