Molecule SMILES: CN1C(CO)C1(C)CO
Rotational constants A, B, C (GHz): 2.83199, 0.98198, 0.93505
Dipole moment mu (Debye): 2.9504
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1390.2895
Zero-point vibrational energy (Hartree): 0.19152
Internal energy at 0 K (Hartree): -441.440381
Internal energy at 298.15 K (Hartree): -441.429377
Enthalpy at 298.15 K (Hartree): -441.428433
Free energy at 298.15 K (Hartree): -441.476692
Heat capacity at 298.15 K (cal/mol K): 39.492
Atomization energy at 0 K (kcal/mol): -1972.374366129
Atomization energy at 298.15 K (kcal/mol): -1985.021182515
Atomization enthalpy at 298.15 K (kcal/mol): -1997.469078548
Atomization free energy at 298.15 K (kcal/mol): -1825.284374002