Molecule SMILES: O=CC1C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.01587, 1.21924, 1.15094
Dipole moment mu (Debye): 3.0021
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1051.6725
Zero-point vibrational energy (Hartree): 0.113169
Internal energy at 0 K (Hartree): -457.779102
Internal energy at 298.15 K (Hartree): -457.772048
Enthalpy at 298.15 K (Hartree): -457.771104
Free energy at 298.15 K (Hartree): -457.810999
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1570.7146403551
Atomization energy at 298.15 K (kcal/mol): -1579.6202480831
Atomization enthalpy at 298.15 K (kcal/mol): -1587.917172081
Atomization free energy at 298.15 K (kcal/mol): -1467.705272951