Molecule SMILES: CC1NC1(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.42268, 1.22449, 1.14349
Dipole moment mu (Debye): 2.624
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1282.4799
Zero-point vibrational energy (Hartree): 0.214135
Internal energy at 0 K (Hartree): -405.5391
Internal energy at 298.15 K (Hartree): -405.527897
Enthalpy at 298.15 K (Hartree): -405.526953
Free energy at 298.15 K (Hartree): -405.574574
Heat capacity at 298.15 K (cal/mol K): 42.3
Atomization energy at 0 K (kcal/mol): -2170.6546599491
Atomization energy at 298.15 K (kcal/mol): -2184.9543350411
Atomization enthalpy at 298.15 K (kcal/mol): -2198.588223084
Atomization free energy at 298.15 K (kcal/mol): -2009.924504689