Molecule SMILES: CC1OC2C3NC3CC12
Rotational constants A, B, C (GHz): 2.68428, 1.65096, 1.53219
Dipole moment mu (Debye): 2.6592
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 990.2578
Zero-point vibrational energy (Hartree): 0.173457
Internal energy at 0 K (Hartree): -403.11742
Internal energy at 298.15 K (Hartree): -403.110015
Enthalpy at 298.15 K (Hartree): -403.109071
Free energy at 298.15 K (Hartree): -403.148957
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1906.731904657
Atomization energy at 298.15 K (kcal/mol): -1919.860647955
Atomization enthalpy at 298.15 K (kcal/mol): -1931.122551978
Atomization free energy at 298.15 K (kcal/mol): -1770.273170008