Molecule SMILES: CC1C(O)C2C3NC3C12
Rotational constants A, B, C (GHz): 2.38584, 1.79383, 1.56484
Dipole moment mu (Debye): 3.2557
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 977.9163
Zero-point vibrational energy (Hartree): 0.172545
Internal energy at 0 K (Hartree): -403.077545
Internal energy at 298.15 K (Hartree): -403.069848
Enthalpy at 298.15 K (Hartree): -403.068904
Free energy at 298.15 K (Hartree): -403.109247
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1881.7099832821
Atomization energy at 298.15 K (kcal/mol): -1894.655493952
Atomization enthalpy at 298.15 K (kcal/mol): -1905.917397975
Atomization free energy at 298.15 K (kcal/mol): -1745.354787618