Molecule SMILES: CC1COC2=CNC=C12
Rotational constants A, B, C (GHz): 3.01503, 1.5784, 1.08472
Dipole moment mu (Debye): 2.0075
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1102.3606
Zero-point vibrational energy (Hartree): 0.150174
Internal energy at 0 K (Hartree): -401.978584
Internal energy at 298.15 K (Hartree): -401.970803
Enthalpy at 298.15 K (Hartree): -401.969859
Free energy at 298.15 K (Hartree): -402.010764
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1819.9536850471
Atomization energy at 298.15 K (kcal/mol): -1831.069379473
Atomization enthalpy at 298.15 K (kcal/mol): -1841.145291486
Atomization free energy at 298.15 K (kcal/mol): -1697.269400457