Molecule SMILES: CC1(CNC=CC1=O)C
Rotational constants A, B, C (GHz): 2.26871, 1.73476, 1.26055
Dipole moment mu (Debye): 5.0291
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1076.5406
Zero-point vibrational energy (Hartree): 0.171694
Internal energy at 0 K (Hartree): -403.195926
Internal energy at 298.15 K (Hartree): -403.187029
Enthalpy at 298.15 K (Hartree): -403.186084
Free energy at 298.15 K (Hartree): -403.228819
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1955.995126211
Atomization energy at 298.15 K (kcal/mol): -1968.1876260811
Atomization enthalpy at 298.15 K (kcal/mol): -1979.448902595
Atomization free energy at 298.15 K (kcal/mol): -1820.387293766