Molecule SMILES: CC1CN1C(C)(C)CO
Rotational constants A, B, C (GHz): 2.89255, 1.05372, 0.97528
Dipole moment mu (Debye): 0.7448
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1370.9005
Zero-point vibrational energy (Hartree): 0.214491
Internal energy at 0 K (Hartree): -405.513404
Internal energy at 298.15 K (Hartree): -405.502429
Enthalpy at 298.15 K (Hartree): -405.501485
Free energy at 298.15 K (Hartree): -405.549024
Heat capacity at 298.15 K (cal/mol K): 41.199
Atomization energy at 0 K (kcal/mol): -2154.530188685
Atomization energy at 298.15 K (kcal/mol): -2168.9729358291
Atomization enthalpy at 298.15 K (kcal/mol): -2182.606823872
Atomization free energy at 298.15 K (kcal/mol): -1993.891649739