Molecule SMILES: COCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.55616, 1.05759, 1.01479
Dipole moment mu (Debye): 0.8125
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1250.7735
Zero-point vibrational energy (Hartree): 0.14805
Internal energy at 0 K (Hartree): -439.05891
Internal energy at 298.15 K (Hartree): -439.050611
Enthalpy at 298.15 K (Hartree): -439.049666
Free energy at 298.15 K (Hartree): -439.093018
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1733.6831202181
Atomization energy at 298.15 K (kcal/mol): -1744.4731374731
Atomization enthalpy at 298.15 K (kcal/mol): -1754.548421977
Atomization free energy at 298.15 K (kcal/mol): -1611.952649308