Molecule SMILES: CC1C2NC2C(O)C1C
Rotational constants A, B, C (GHz): 2.36501, 1.62755, 1.21201
Dipole moment mu (Debye): 2.2637
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1122.8575
Zero-point vibrational energy (Hartree): 0.195721
Internal energy at 0 K (Hartree): -404.337296
Internal energy at 298.15 K (Hartree): -404.328431
Enthalpy at 298.15 K (Hartree): -404.327487
Free energy at 298.15 K (Hartree): -404.370342
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -2044.363453627
Atomization energy at 298.15 K (kcal/mol): -2058.3531392731
Atomization enthalpy at 298.15 K (kcal/mol): -2070.801035306
Atomization free energy at 298.15 K (kcal/mol): -1895.480668287