Molecule SMILES: CC1CN2CC2C2OC12
Rotational constants A, B, C (GHz): 2.35912, 1.90124, 1.40657
Dipole moment mu (Debye): 1.1656
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1003.6254
Zero-point vibrational energy (Hartree): 0.17283
Internal energy at 0 K (Hartree): -403.106001
Internal energy at 298.15 K (Hartree): -403.098255
Enthalpy at 298.15 K (Hartree): -403.097311
Free energy at 298.15 K (Hartree): -403.137962
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1899.566379386
Atomization energy at 298.15 K (kcal/mol): -1912.4811421151
Atomization enthalpy at 298.15 K (kcal/mol): -1923.743046138
Atomization free energy at 298.15 K (kcal/mol): -1763.3737085531