Molecule SMILES: CC1OC1C1=NC=CN1
Rotational constants A, B, C (GHz): 3.78604, 1.13474, 1.09244
Dipole moment mu (Debye): 2.4863
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1166.5952
Zero-point vibrational energy (Hartree): 0.137515
Internal energy at 0 K (Hartree): -418.031294
Internal energy at 298.15 K (Hartree): -418.023412
Enthalpy at 298.15 K (Hartree): -418.022468
Free energy at 298.15 K (Hartree): -418.064109
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1704.425513093
Atomization energy at 298.15 K (kcal/mol): -1714.588648857
Atomization enthalpy at 298.15 K (kcal/mol): -1724.071564865
Atomization free energy at 298.15 K (kcal/mol): -1588.517070685