Molecule SMILES: CC1CC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.75031, 1.50321, 1.33728
Dipole moment mu (Debye): 1.2687
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1105.231
Zero-point vibrational energy (Hartree): 0.209465
Internal energy at 0 K (Hartree): -388.323348
Internal energy at 298.15 K (Hartree): -388.315562
Enthalpy at 298.15 K (Hartree): -388.314618
Free energy at 298.15 K (Hartree): -388.355071
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -2184.2151294391
Atomization energy at 298.15 K (kcal/mol): -2199.7710775491
Atomization enthalpy at 298.15 K (kcal/mol): -2212.811969587
Atomization free energy at 298.15 K (kcal/mol): -2028.1247757251