Molecule SMILES: CC(C)C(O)C1CN1C
Rotational constants A, B, C (GHz): 2.81129, 0.97047, 0.89045
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1482.3208
Zero-point vibrational energy (Hartree): 0.214964
Internal energy at 0 K (Hartree): -405.517331
Internal energy at 298.15 K (Hartree): -405.506284
Enthalpy at 298.15 K (Hartree): -405.50534
Free energy at 298.15 K (Hartree): -405.553474
Heat capacity at 298.15 K (cal/mol K): 40.593
Atomization energy at 0 K (kcal/mol): -2156.9944165281
Atomization energy at 298.15 K (kcal/mol): -2171.391983024
Atomization enthalpy at 298.15 K (kcal/mol): -2185.025871067
Atomization free energy at 298.15 K (kcal/mol): -1996.684064789