Molecule SMILES: O=C1C=CC2CC1CO2
Rotational constants A, B, C (GHz): 2.86693, 1.75241, 1.44275
Dipole moment mu (Debye): 2.5711
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 934.4651
Zero-point vibrational energy (Hartree): 0.139126
Internal energy at 0 K (Hartree): -421.860432
Internal energy at 298.15 K (Hartree): -421.853666
Enthalpy at 298.15 K (Hartree): -421.852722
Free energy at 298.15 K (Hartree): -421.891556
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1758.0831801741
Atomization energy at 298.15 K (kcal/mol): -1768.947243491
Atomization enthalpy at 298.15 K (kcal/mol): -1778.430159499
Atomization free energy at 298.15 K (kcal/mol): -1641.473810213