Molecule SMILES: OC1COC2=CNC=C12
Rotational constants A, B, C (GHz): 3.11326, 1.58932, 1.14397
Dipole moment mu (Debye): 1.8886
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1032.9293
Zero-point vibrational energy (Hartree): 0.126608
Internal energy at 0 K (Hartree): -437.900513
Internal energy at 298.15 K (Hartree): -437.893068
Enthalpy at 298.15 K (Hartree): -437.892124
Free energy at 298.15 K (Hartree): -437.932405
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1634.6301970591
Atomization energy at 298.15 K (kcal/mol): -1644.1790015121
Atomization enthalpy at 298.15 K (kcal/mol): -1653.0689215151
Atomization free energy at 298.15 K (kcal/mol): -1524.8801279771