Molecule SMILES: CC1=C(CO)COC1=N
Rotational constants A, B, C (GHz): 2.8549, 1.29171, 0.90515
Dipole moment mu (Debye): 4.7334
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1253.9957
Zero-point vibrational energy (Hartree): 0.146954
Internal energy at 0 K (Hartree): -439.110657
Internal energy at 298.15 K (Hartree): -439.101282
Enthalpy at 298.15 K (Hartree): -439.100338
Free energy at 298.15 K (Hartree): -439.145969
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1766.1548284411
Atomization energy at 298.15 K (kcal/mol): -1776.2696460121
Atomization enthalpy at 298.15 K (kcal/mol): -1786.3455580251
Atomization free energy at 298.15 K (kcal/mol): -1645.179878367