Molecule SMILES: CC1COC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.02177, 1.63764, 1.12142
Dipole moment mu (Debye): 2.267
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1063.1476
Zero-point vibrational energy (Hartree): 0.138635
Internal energy at 0 K (Hartree): -418.031861
Internal energy at 298.15 K (Hartree): -418.024234
Enthalpy at 298.15 K (Hartree): -418.02329
Free energy at 298.15 K (Hartree): -418.064315
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1704.7813106961
Atomization energy at 298.15 K (kcal/mol): -1715.104461255
Atomization enthalpy at 298.15 K (kcal/mol): -1724.587377263
Atomization free energy at 298.15 K (kcal/mol): -1588.6463375391