Molecule SMILES: CCC1=CC(CC1)OC
Rotational constants A, B, C (GHz): 3.25262, 0.87451, 0.76599
Dipole moment mu (Debye): 1.1777
Isotropic polarizability alpha (Bohr^3): 90.08
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1615.2217
Zero-point vibrational energy (Hartree): 0.205225
Internal energy at 0 K (Hartree): -388.303013
Internal energy at 298.15 K (Hartree): -388.292933
Enthalpy at 298.15 K (Hartree): -388.291989
Free energy at 298.15 K (Hartree): -388.338837
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -2171.4547339241
Atomization energy at 298.15 K (kcal/mol): -2185.5711763881
Atomization enthalpy at 298.15 K (kcal/mol): -2198.612068426
Atomization free energy at 298.15 K (kcal/mol): -2017.9377946191