Molecule SMILES: CC12CCCOC1CO2
Rotational constants A, B, C (GHz): 2.45214, 1.68676, 1.33019
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1064.0199
Zero-point vibrational energy (Hartree): 0.183591
Internal energy at 0 K (Hartree): -424.221407
Internal energy at 298.15 K (Hartree): -424.213206
Enthalpy at 298.15 K (Hartree): -424.212261
Free energy at 298.15 K (Hartree): -424.253849
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1983.9130016211
Atomization energy at 298.15 K (kcal/mol): -1997.4308004991
Atomization enthalpy at 298.15 K (kcal/mol): -2009.2850730181
Atomization free energy at 298.15 K (kcal/mol): -1841.3887649781