Molecule SMILES: CC1C2C1N(C=O)C2C
Rotational constants A, B, C (GHz): 2.15829, 1.5666, 1.13315
Dipole moment mu (Debye): 3.9482
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1166.38
Zero-point vibrational energy (Hartree): 0.170058
Internal energy at 0 K (Hartree): -403.144116
Internal energy at 298.15 K (Hartree): -403.134989
Enthalpy at 298.15 K (Hartree): -403.134045
Free energy at 298.15 K (Hartree): -403.178152
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1923.483884921
Atomization energy at 298.15 K (kcal/mol): -1935.5320577211
Atomization enthalpy at 298.15 K (kcal/mol): -1946.793961744
Atomization free energy at 298.15 K (kcal/mol): -1788.593295263