Molecule SMILES: CC1C=CCC=CC1O
Rotational constants A, B, C (GHz): 2.41888, 1.56396, 1.20381
Dipole moment mu (Debye): 1.3435
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1135.0188
Zero-point vibrational energy (Hartree): 0.183093
Internal energy at 0 K (Hartree): -387.092855
Internal energy at 298.15 K (Hartree): -387.083863
Enthalpy at 298.15 K (Hartree): -387.082919
Free energy at 298.15 K (Hartree): -387.126191
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -2039.9213174161
Atomization energy at 298.15 K (kcal/mol): -2052.9433841841
Atomization enthalpy at 298.15 K (kcal/mol): -2064.798284212
Atomization free energy at 298.15 K (kcal/mol): -1898.2140974911