Molecule SMILES: CC1=CN(C=O)C2CC12
Rotational constants A, B, C (GHz): 2.92787, 1.31833, 0.97054
Dipole moment mu (Debye): 3.915
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1216.7525
Zero-point vibrational energy (Hartree): 0.148232
Internal energy at 0 K (Hartree): -401.976047
Internal energy at 298.15 K (Hartree): -401.967925
Enthalpy at 298.15 K (Hartree): -401.96698
Free energy at 298.15 K (Hartree): -402.00876
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1818.361694714
Atomization energy at 298.15 K (kcal/mol): -1829.263408571
Atomization enthalpy at 298.15 K (kcal/mol): -1839.338693075
Atomization free energy at 298.15 K (kcal/mol): -1696.011872421