Molecule SMILES: OC1CC2COC=NC12
Rotational constants A, B, C (GHz): 2.9535, 1.56772, 1.26373
Dipole moment mu (Debye): 3.1444
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1020.5074
Zero-point vibrational energy (Hartree): 0.149711
Internal energy at 0 K (Hartree): -439.07717
Internal energy at 298.15 K (Hartree): -439.069517
Enthalpy at 298.15 K (Hartree): -439.068573
Free energy at 298.15 K (Hartree): -439.109405
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1745.1414345581
Atomization energy at 298.15 K (kcal/mol): -1756.336822627
Atomization enthalpy at 298.15 K (kcal/mol): -1766.41273464
Atomization free energy at 298.15 K (kcal/mol): -1622.235639291