Molecule SMILES: CC(=N)OCC(C)(C)O
Rotational constants A, B, C (GHz): 3.1046, 0.85509, 0.79193
Dipole moment mu (Debye): 2.5013
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1571.662
Zero-point vibrational energy (Hartree): 0.19018
Internal energy at 0 K (Hartree): -441.505412
Internal energy at 298.15 K (Hartree): -441.494101
Enthalpy at 298.15 K (Hartree): -441.493156
Free energy at 298.15 K (Hartree): -441.54233
Heat capacity at 298.15 K (cal/mol K): 40.596
Atomization energy at 0 K (kcal/mol): -2013.181903908
Atomization energy at 298.15 K (kcal/mol): -2025.636075031
Atomization enthalpy at 298.15 K (kcal/mol): -2038.083343555
Atomization free energy at 298.15 K (kcal/mol): -1866.472809744