Molecule SMILES: CC1COC2=C1NC=C2
Rotational constants A, B, C (GHz): 2.99105, 1.60258, 1.09185
Dipole moment mu (Debye): 2.9456
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.176
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1098.4785
Zero-point vibrational energy (Hartree): 0.150107
Internal energy at 0 K (Hartree): -401.974554
Internal energy at 298.15 K (Hartree): -401.966775
Enthalpy at 298.15 K (Hartree): -401.965831
Free energy at 298.15 K (Hartree): -402.006803
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1817.4248237771
Atomization energy at 298.15 K (kcal/mol): -1828.541773221
Atomization enthalpy at 298.15 K (kcal/mol): -1838.617685234
Atomization free energy at 298.15 K (kcal/mol): -1694.783837308