Molecule SMILES: CC1CN2C3COC3C12
Rotational constants A, B, C (GHz): 2.77493, 1.71033, 1.4625
Dipole moment mu (Debye): 0.3052
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 992.9276
Zero-point vibrational energy (Hartree): 0.172698
Internal energy at 0 K (Hartree): -403.068432
Internal energy at 298.15 K (Hartree): -403.060978
Enthalpy at 298.15 K (Hartree): -403.060033
Free energy at 298.15 K (Hartree): -403.100182
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1875.991493765
Atomization energy at 298.15 K (kcal/mol): -1889.089489122
Atomization enthalpy at 298.15 K (kcal/mol): -1900.350765636
Atomization free energy at 298.15 K (kcal/mol): -1739.6664185331