Molecule SMILES: O=C1C2C=CC1C21CC1
Rotational constants A, B, C (GHz): 2.72904, 1.75535, 1.38062
Dipole moment mu (Debye): 2.5378
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 970.5703
Zero-point vibrational energy (Hartree): 0.136342
Internal energy at 0 K (Hartree): -384.656063
Internal energy at 298.15 K (Hartree): -384.648891
Enthalpy at 298.15 K (Hartree): -384.647947
Free energy at 298.15 K (Hartree): -384.687442
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1766.5156461161
Atomization energy at 298.15 K (kcal/mol): -1777.1255682881
Atomization enthalpy at 298.15 K (kcal/mol): -1786.608484296
Atomization free energy at 298.15 K (kcal/mol): -1650.322314622