Molecule SMILES: CC12C3N1CC2C3=O
Rotational constants A, B, C (GHz): 3.60622, 2.10294, 1.77691
Dipole moment mu (Debye): 2.7751
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 784.1409
Zero-point vibrational energy (Hartree): 0.119159
Internal energy at 0 K (Hartree): -362.616481
Internal energy at 298.15 K (Hartree): -362.609874
Enthalpy at 298.15 K (Hartree): -362.60893
Free energy at 298.15 K (Hartree): -362.647074
Heat capacity at 298.15 K (cal/mol K): 25.478
Atomization energy at 0 K (kcal/mol): -1496.921464482
Atomization energy at 298.15 K (kcal/mol): -1506.107568733
Atomization enthalpy at 298.15 K (kcal/mol): -1514.40512024
Atomization free energy at 298.15 K (kcal/mol): -1395.739403286