Molecule SMILES: CC1CC2CC2CCO1
Rotational constants A, B, C (GHz): 2.61995, 1.3989, 1.0028
Dipole moment mu (Debye): 1.1096
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1260.5753
Zero-point vibrational energy (Hartree): 0.207608
Internal energy at 0 K (Hartree): -388.290729
Internal energy at 298.15 K (Hartree): -388.282178
Enthalpy at 298.15 K (Hartree): -388.281233
Free energy at 298.15 K (Hartree): -388.323411
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -2163.7464133681
Atomization energy at 298.15 K (kcal/mol): -2178.8223170931
Atomization enthalpy at 298.15 K (kcal/mol): -2191.862581622
Atomization free energy at 298.15 K (kcal/mol): -2008.2578407851