Molecule SMILES: OC1C2C3C=CC2C13O
Rotational constants A, B, C (GHz): 3.05472, 1.64726, 1.42251
Dipole moment mu (Debye): 2.0079
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 949.46
Zero-point vibrational energy (Hartree): 0.136149
Internal energy at 0 K (Hartree): -421.765702
Internal energy at 298.15 K (Hartree): -421.758326
Enthalpy at 298.15 K (Hartree): -421.757382
Free energy at 298.15 K (Hartree): -421.796946
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1698.639252604
Atomization energy at 298.15 K (kcal/mol): -1709.120535431
Atomization enthalpy at 298.15 K (kcal/mol): -1718.603451439
Atomization free energy at 298.15 K (kcal/mol): -1582.105183723