Molecule SMILES: CC1C2NC2C(C)C1=O
Rotational constants A, B, C (GHz): 2.273, 1.79367, 1.18074
Dipole moment mu (Debye): 3.8278
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1103.5934
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -403.165938
Internal energy at 298.15 K (Hartree): -403.157284
Enthalpy at 298.15 K (Hartree): -403.156339
Free energy at 298.15 K (Hartree): -403.199052
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1937.177386319
Atomization energy at 298.15 K (kcal/mol): -1949.5223708761
Atomization enthalpy at 298.15 K (kcal/mol): -1960.78364739
Atomization free energy at 298.15 K (kcal/mol): -1801.708233363