Molecule SMILES: COC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.32793, 1.30918, 1.19728
Dipole moment mu (Debye): 2.4096
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1083.9082
Zero-point vibrational energy (Hartree): 0.13539
Internal energy at 0 K (Hartree): -421.795743
Internal energy at 298.15 K (Hartree): -421.787833
Enthalpy at 298.15 K (Hartree): -421.786889
Free energy at 298.15 K (Hartree): -421.828418
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1717.4902504731
Atomization energy at 298.15 K (kcal/mol): -1727.6364434941
Atomization enthalpy at 298.15 K (kcal/mol): -1737.119359502
Atomization free energy at 298.15 K (kcal/mol): -1601.854146971