Molecule SMILES: O=CC1C2COC=NC12
Rotational constants A, B, C (GHz): 2.74851, 1.35466, 1.3482
Dipole moment mu (Debye): 3.7822
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1026.5411
Zero-point vibrational energy (Hartree): 0.125515
Internal energy at 0 K (Hartree): -437.884536
Internal energy at 298.15 K (Hartree): -437.876938
Enthalpy at 298.15 K (Hartree): -437.875994
Free energy at 298.15 K (Hartree): -437.917163
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1624.6044857661
Atomization energy at 298.15 K (kcal/mol): -1634.057281342
Atomization enthalpy at 298.15 K (kcal/mol): -1642.947201345
Atomization free energy at 298.15 K (kcal/mol): -1515.315635799