Molecule SMILES: CC12COC=NC1CN2
Rotational constants A, B, C (GHz): 2.5316, 1.80375, 1.41188
Dipole moment mu (Debye): 1.229
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 989.4735
Zero-point vibrational energy (Hartree): 0.161614
Internal energy at 0 K (Hartree): -419.197308
Internal energy at 298.15 K (Hartree): -419.189467
Enthalpy at 298.15 K (Hartree): -419.188523
Free energy at 298.15 K (Hartree): -419.229485
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1808.2581723051
Atomization energy at 298.15 K (kcal/mol): -1820.224141426
Atomization enthalpy at 298.15 K (kcal/mol): -1830.893049444
Atomization free energy at 298.15 K (kcal/mol): -1678.578417383