Molecule SMILES: O=CC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.19549, 1.79321, 1.77153
Dipole moment mu (Debye): 4.4814
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 797.771
Zero-point vibrational energy (Hartree): 0.119765
Internal energy at 0 K (Hartree): -362.591566
Internal energy at 298.15 K (Hartree): -362.585242
Enthalpy at 298.15 K (Hartree): -362.584298
Free energy at 298.15 K (Hartree): -362.622205
Heat capacity at 298.15 K (cal/mol K): 24.207
Atomization energy at 0 K (kcal/mol): -1481.2870777471
Atomization energy at 298.15 K (kcal/mol): -1490.650767045
Atomization enthalpy at 298.15 K (kcal/mol): -1498.948318552
Atomization free energy at 298.15 K (kcal/mol): -1380.1338819651