Molecule SMILES: CC1C2C3CN2C3C1=O
Rotational constants A, B, C (GHz): 3.04845, 1.6621, 1.2903
Dipole moment mu (Debye): 3.1962
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1007.662
Zero-point vibrational energy (Hartree): 0.149065
Internal energy at 0 K (Hartree): -401.902554
Internal energy at 298.15 K (Hartree): -401.895306
Enthalpy at 298.15 K (Hartree): -401.894361
Free energy at 298.15 K (Hartree): -401.934185
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1772.244175777
Atomization energy at 298.15 K (kcal/mol): -1783.6943325001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.769617004
Atomization free energy at 298.15 K (kcal/mol): -1649.2153887461