Molecule SMILES: CC1=CCc2c1onc2
Rotational constants A, B, C (GHz): 3.08298, 1.66367, 1.09514
Dipole moment mu (Debye): 3.6246
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1060.4917
Zero-point vibrational energy (Hartree): 0.125792
Internal energy at 0 K (Hartree): -400.756165
Internal energy at 298.15 K (Hartree): -400.748965
Enthalpy at 298.15 K (Hartree): -400.748021
Free energy at 298.15 K (Hartree): -400.787738
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1680.7263806901
Atomization energy at 298.15 K (kcal/mol): -1690.4295523571
Atomization enthalpy at 298.15 K (kcal/mol): -1699.31947236
Atomization free energy at 298.15 K (kcal/mol): -1571.0321599091