Molecule SMILES: CC1COCC2CC12O
Rotational constants A, B, C (GHz): 2.14488, 1.7552, 1.20301
Dipole moment mu (Debye): 2.0658
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1111.2281
Zero-point vibrational energy (Hartree): 0.182947
Internal energy at 0 K (Hartree): -424.216311
Internal energy at 298.15 K (Hartree): -424.207608
Enthalpy at 298.15 K (Hartree): -424.206664
Free energy at 298.15 K (Hartree): -424.249067
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1980.7152157571
Atomization energy at 298.15 K (kcal/mol): -1993.918005117
Atomization enthalpy at 298.15 K (kcal/mol): -2005.772905145
Atomization free energy at 298.15 K (kcal/mol): -1838.3880169401