Molecule SMILES: CN1CC1C(C)(C)CO
Rotational constants A, B, C (GHz): 2.90247, 1.02683, 0.95356
Dipole moment mu (Debye): 1.581
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1386.8507
Zero-point vibrational energy (Hartree): 0.214889
Internal energy at 0 K (Hartree): -405.506492
Internal energy at 298.15 K (Hartree): -405.495494
Enthalpy at 298.15 K (Hartree): -405.49455
Free energy at 298.15 K (Hartree): -405.542321
Heat capacity at 298.15 K (cal/mol K): 40.918
Atomization energy at 0 K (kcal/mol): -2150.192846477
Atomization energy at 298.15 K (kcal/mol): -2164.6211609141
Atomization enthalpy at 298.15 K (kcal/mol): -2178.255048957
Atomization free energy at 298.15 K (kcal/mol): -1989.6854569121