Molecule SMILES: CC1(O)C=CC2NC12
Rotational constants A, B, C (GHz): 3.33461, 2.04989, 1.79766
Dipole moment mu (Debye): 0.3676
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 814.7537
Zero-point vibrational energy (Hartree): 0.142229
Internal energy at 0 K (Hartree): -363.839405
Internal energy at 298.15 K (Hartree): -363.831976
Enthalpy at 298.15 K (Hartree): -363.831032
Free energy at 298.15 K (Hartree): -363.870471
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1636.4656608841
Atomization energy at 298.15 K (kcal/mol): -1646.913058225
Atomization enthalpy at 298.15 K (kcal/mol): -1656.396601742
Atomization free energy at 298.15 K (kcal/mol): -1522.209449673