Molecule SMILES: CC1C2NC2C1C(C)=O
Rotational constants A, B, C (GHz): 2.4466, 1.52043, 1.1308
Dipole moment mu (Debye): 3.2888
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1147.5764
Zero-point vibrational energy (Hartree): 0.169631
Internal energy at 0 K (Hartree): -403.120703
Internal energy at 298.15 K (Hartree): -403.111555
Enthalpy at 298.15 K (Hartree): -403.110611
Free energy at 298.15 K (Hartree): -403.154948
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1908.792016704
Atomization energy at 298.15 K (kcal/mol): -1920.8270118151
Atomization enthalpy at 298.15 K (kcal/mol): -1932.088915838
Atomization free energy at 298.15 K (kcal/mol): -1774.032576427