Molecule SMILES: CC1COC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.03853, 1.57844, 1.09131
Dipole moment mu (Debye): 0.5325
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1100.6264
Zero-point vibrational energy (Hartree): 0.149998
Internal energy at 0 K (Hartree): -401.976636
Internal energy at 298.15 K (Hartree): -401.968797
Enthalpy at 298.15 K (Hartree): -401.967853
Free energy at 298.15 K (Hartree): -402.009017
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1818.7312975151
Atomization energy at 298.15 K (kcal/mol): -1829.810596419
Atomization enthalpy at 298.15 K (kcal/mol): -1839.886508432
Atomization free energy at 298.15 K (kcal/mol): -1696.173142234