Molecule SMILES: CC1(C)NC1(C)CO
Rotational constants A, B, C (GHz): 3.17609, 1.53372, 1.24272
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1073.7521
Zero-point vibrational energy (Hartree): 0.186231
Internal energy at 0 K (Hartree): -366.240842
Internal energy at 298.15 K (Hartree): -366.230831
Enthalpy at 298.15 K (Hartree): -366.229887
Free energy at 298.15 K (Hartree): -366.275089
Heat capacity at 298.15 K (cal/mol K): 36.632
Atomization energy at 0 K (kcal/mol): -1887.685751489
Atomization energy at 298.15 K (kcal/mol): -1900.0671315681
Atomization enthalpy at 298.15 K (kcal/mol): -1911.922659105
Atomization free energy at 298.15 K (kcal/mol): -1748.683722863