Molecule SMILES: CC1CN1CC(C)(C)O
Rotational constants A, B, C (GHz): 2.98988, 0.92367, 0.87541
Dipole moment mu (Debye): 2.1171
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1509.7303
Zero-point vibrational energy (Hartree): 0.214485
Internal energy at 0 K (Hartree): -405.527881
Internal energy at 298.15 K (Hartree): -405.517037
Enthalpy at 298.15 K (Hartree): -405.516093
Free energy at 298.15 K (Hartree): -405.564148
Heat capacity at 298.15 K (cal/mol K): 40.76
Atomization energy at 0 K (kcal/mol): -2163.614636478
Atomization energy at 298.15 K (kcal/mol): -2178.1395873011
Atomization enthalpy at 298.15 K (kcal/mol): -2191.773475344
Atomization free energy at 298.15 K (kcal/mol): -2003.382095855