Molecule SMILES: COC1C2COC=NC12
Rotational constants A, B, C (GHz): 2.5762, 1.57927, 1.45796
Dipole moment mu (Debye): 1.663
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1005.4843
Zero-point vibrational energy (Hartree): 0.148911
Internal energy at 0 K (Hartree): -439.063112
Internal energy at 298.15 K (Hartree): -439.054996
Enthalpy at 298.15 K (Hartree): -439.054052
Free energy at 298.15 K (Hartree): -439.096194
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1736.3199130361
Atomization energy at 298.15 K (kcal/mol): -1747.224764438
Atomization enthalpy at 298.15 K (kcal/mol): -1757.300676451
Atomization free energy at 298.15 K (kcal/mol): -1613.945617892