Molecule SMILES: CC12COCC1C=CC2
Rotational constants A, B, C (GHz): 2.2013, 1.87353, 1.43292
Dipole moment mu (Debye): 1.4013
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1030.5922
Zero-point vibrational energy (Hartree): 0.18488
Internal energy at 0 K (Hartree): -387.112457
Internal energy at 298.15 K (Hartree): -387.104587
Enthalpy at 298.15 K (Hartree): -387.103643
Free energy at 298.15 K (Hartree): -387.144751
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -2052.2217488341
Atomization energy at 298.15 K (kcal/mol): -2065.9478807
Atomization enthalpy at 298.15 K (kcal/mol): -2077.802780728
Atomization free energy at 298.15 K (kcal/mol): -1909.860664531