Molecule SMILES: CC1C2C3CC2C13O
Rotational constants A, B, C (GHz): 3.38041, 2.17055, 1.67914
Dipole moment mu (Debye): 1.3945
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 838.7518
Zero-point vibrational energy (Hartree): 0.153655
Internal energy at 0 K (Hartree): -347.732402
Internal energy at 298.15 K (Hartree): -347.725211
Enthalpy at 298.15 K (Hartree): -347.724267
Free energy at 298.15 K (Hartree): -347.763233
Heat capacity at 298.15 K (cal/mol K): 28.72
Atomization energy at 0 K (kcal/mol): -1717.924486701
Atomization energy at 298.15 K (kcal/mol): -1729.4104114371
Atomization enthalpy at 298.15 K (kcal/mol): -1739.486950959
Atomization free energy at 298.15 K (kcal/mol): -1597.1434369081