Molecule SMILES: CN1CC11C=CNC1=O
Rotational constants A, B, C (GHz): 2.76642, 1.56712, 1.16698
Dipole moment mu (Debye): 4.0133
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1069.6393
Zero-point vibrational energy (Hartree): 0.136248
Internal energy at 0 K (Hartree): -418.016799
Internal energy at 298.15 K (Hartree): -418.008656
Enthalpy at 298.15 K (Hartree): -418.007711
Free energy at 298.15 K (Hartree): -418.049321
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1695.329770138
Atomization energy at 298.15 K (kcal/mol): -1705.329126053
Atomization enthalpy at 298.15 K (kcal/mol): -1714.811414552
Atomization free energy at 298.15 K (kcal/mol): -1579.2374675931