Molecule SMILES: O=C1C2C=CC1C1CC21
Rotational constants A, B, C (GHz): 2.48699, 2.13303, 1.71959
Dipole moment mu (Debye): 2.8466
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 867.2172
Zero-point vibrational energy (Hartree): 0.13867
Internal energy at 0 K (Hartree): -384.691494
Internal energy at 298.15 K (Hartree): -384.685113
Enthalpy at 298.15 K (Hartree): -384.684169
Free energy at 298.15 K (Hartree): -384.721857
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1788.748917495
Atomization energy at 298.15 K (kcal/mol): -1799.855199286
Atomization enthalpy at 298.15 K (kcal/mol): -1809.338115294
Atomization free energy at 298.15 K (kcal/mol): -1671.9180368571