Molecule SMILES: CC1C2(C)C3NC3C12O
Rotational constants A, B, C (GHz): 1.89083, 1.6515, 1.59297
Dipole moment mu (Debye): 0.9535
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1061.9839
Zero-point vibrational energy (Hartree): 0.168725
Internal energy at 0 K (Hartree): -403.053894
Internal energy at 298.15 K (Hartree): -403.044557
Enthalpy at 298.15 K (Hartree): -403.043613
Free energy at 298.15 K (Hartree): -403.08765
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1866.8687679231
Atomization energy at 298.15 K (kcal/mol): -1878.7851638331
Atomization enthalpy at 298.15 K (kcal/mol): -1890.047067856
Atomization free energy at 298.15 K (kcal/mol): -1731.8024757451