Molecule SMILES: CC1(O)C2C3CN3C12C
Rotational constants A, B, C (GHz): 2.42161, 1.74443, 1.30772
Dipole moment mu (Debye): 2.4554
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1053.2217
Zero-point vibrational energy (Hartree): 0.168791
Internal energy at 0 K (Hartree): -403.049711
Internal energy at 298.15 K (Hartree): -403.04074
Enthalpy at 298.15 K (Hartree): -403.039796
Free energy at 298.15 K (Hartree): -403.082685
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -1864.2438977761
Atomization energy at 298.15 K (kcal/mol): -1876.3899619801
Atomization enthalpy at 298.15 K (kcal/mol): -1887.651866003
Atomization free energy at 298.15 K (kcal/mol): -1728.6868935601