Molecule SMILES: CCCC1C2CCC12O
Rotational constants A, B, C (GHz): 3.14221, 0.89354, 0.80897
Dipole moment mu (Debye): 1.2227
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1552.5151
Zero-point vibrational energy (Hartree): 0.204935
Internal energy at 0 K (Hartree): -388.264285
Internal energy at 298.15 K (Hartree): -388.25447
Enthalpy at 298.15 K (Hartree): -388.253526
Free energy at 298.15 K (Hartree): -388.299272
Heat capacity at 298.15 K (cal/mol K): 37.125
Atomization energy at 0 K (kcal/mol): -2147.152565372
Atomization energy at 298.15 K (kcal/mol): -2161.4352977211
Atomization enthalpy at 298.15 K (kcal/mol): -2174.476189759
Atomization free energy at 298.15 K (kcal/mol): -1993.110401034