Molecule SMILES: CC(O)C1=NCCO1
Rotational constants A, B, C (GHz): 4.18412, 1.52681, 1.21587
Dipole moment mu (Debye): 3.0884
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1005.4352
Zero-point vibrational energy (Hartree): 0.142455
Internal energy at 0 K (Hartree): -401.020457
Internal energy at 298.15 K (Hartree): -401.012234
Enthalpy at 298.15 K (Hartree): -401.01129
Free energy at 298.15 K (Hartree): -401.053687
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1613.4015675891
Atomization energy at 298.15 K (kcal/mol): -1623.350095275
Atomization enthalpy at 298.15 K (kcal/mol): -1632.833638792
Atomization free energy at 298.15 K (kcal/mol): -1500.247262182