Molecule SMILES: CC1(CO1)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.71202, 1.32109, 1.07395
Dipole moment mu (Debye): 2.2248
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1107.6716
Zero-point vibrational energy (Hartree): 0.124294
Internal energy at 0 K (Hartree): -437.896647
Internal energy at 298.15 K (Hartree): -437.88883
Enthalpy at 298.15 K (Hartree): -437.887886
Free energy at 298.15 K (Hartree): -437.929746
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1632.204247265
Atomization energy at 298.15 K (kcal/mol): -1641.51961837
Atomization enthalpy at 298.15 K (kcal/mol): -1650.409538373
Atomization free energy at 298.15 K (kcal/mol): -1523.211581546