Molecule SMILES: CC1(O)C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.42099, 1.72482, 1.2925
Dipole moment mu (Debye): 1.701
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1060.0686
Zero-point vibrational energy (Hartree): 0.168765
Internal energy at 0 K (Hartree): -403.054202
Internal energy at 298.15 K (Hartree): -403.045266
Enthalpy at 298.15 K (Hartree): -403.044322
Free energy at 298.15 K (Hartree): -403.086842
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1867.062040695
Atomization energy at 298.15 K (kcal/mol): -1879.230067714
Atomization enthalpy at 298.15 K (kcal/mol): -1890.491971737
Atomization free energy at 298.15 K (kcal/mol): -1731.295448473