Molecule SMILES: C1C2C=CC3COCC123
Rotational constants A, B, C (GHz): 2.95299, 1.79272, 1.30617
Dipole moment mu (Debye): 1.4147
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 990.4635
Zero-point vibrational energy (Hartree): 0.162306
Internal energy at 0 K (Hartree): -385.887764
Internal energy at 298.15 K (Hartree): -385.880805
Enthalpy at 298.15 K (Hartree): -385.879861
Free energy at 298.15 K (Hartree): -385.918991
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1911.5674890111
Atomization energy at 298.15 K (kcal/mol): -1924.0881760881
Atomization enthalpy at 298.15 K (kcal/mol): -1934.757084106
Atomization free energy at 298.15 K (kcal/mol): -1781.9078143771