Molecule SMILES: O=C1C2CC=CC1CO2
Rotational constants A, B, C (GHz): 2.17023, 1.94093, 1.81311
Dipole moment mu (Debye): 2.1976
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 900.5794
Zero-point vibrational energy (Hartree): 0.138291
Internal energy at 0 K (Hartree): -421.851593
Internal energy at 298.15 K (Hartree): -421.844656
Enthalpy at 298.15 K (Hartree): -421.843712
Free energy at 298.15 K (Hartree): -421.882807
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1752.5366281231
Atomization energy at 298.15 K (kcal/mol): -1763.293387401
Atomization enthalpy at 298.15 K (kcal/mol): -1772.776303409
Atomization free energy at 298.15 K (kcal/mol): -1635.983733972