Molecule SMILES: CCC1CC(O)C2CC12
Rotational constants A, B, C (GHz): 2.82584, 1.13647, 0.91926
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1368.2647
Zero-point vibrational energy (Hartree): 0.206763
Internal energy at 0 K (Hartree): -388.295026
Internal energy at 298.15 K (Hartree): -388.285848
Enthalpy at 298.15 K (Hartree): -388.284904
Free energy at 298.15 K (Hartree): -388.328817
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -2166.4428195411
Atomization energy at 298.15 K (kcal/mol): -2181.1252751231
Atomization enthalpy at 298.15 K (kcal/mol): -2194.166167161
Atomization free energy at 298.15 K (kcal/mol): -2011.6501544391