Molecule SMILES: CC(C)c1cnon1
Rotational constants A, B, C (GHz): 4.43716, 1.35649, 1.34392
Dipole moment mu (Debye): 3.8416
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 987.1256
Zero-point vibrational energy (Hartree): 0.130137
Internal energy at 0 K (Hartree): -379.893549
Internal energy at 298.15 K (Hartree): -379.885826
Enthalpy at 298.15 K (Hartree): -379.884881
Free energy at 298.15 K (Hartree): -379.926276
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1521.837336836
Atomization energy at 298.15 K (kcal/mol): -1531.2110662781
Atomization enthalpy at 298.15 K (kcal/mol): -1540.100986281
Atomization free energy at 298.15 K (kcal/mol): -1415.000792041