Molecule SMILES: CC1=C(C(=NC)OC1)C
Rotational constants A, B, C (GHz): 3.00867, 1.22734, 0.89094
Dipole moment mu (Debye): 2.921
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1344.8264
Zero-point vibrational energy (Hartree): 0.169412
Internal energy at 0 K (Hartree): -403.189734
Internal energy at 298.15 K (Hartree): -403.179699
Enthalpy at 298.15 K (Hartree): -403.178755
Free energy at 298.15 K (Hartree): -403.225312
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1952.109590483
Atomization energy at 298.15 K (kcal/mol): -1963.587985111
Atomization enthalpy at 298.15 K (kcal/mol): -1974.849889134
Atomization free energy at 298.15 K (kcal/mol): -1818.186619703