Molecule SMILES: CC1=CNC2CC2C1=O
Rotational constants A, B, C (GHz): 2.6276, 1.68478, 1.14041
Dipole moment mu (Debye): 5.1293
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1082.8791
Zero-point vibrational energy (Hartree): 0.149165
Internal energy at 0 K (Hartree): -401.978806
Internal energy at 298.15 K (Hartree): -401.970695
Enthalpy at 298.15 K (Hartree): -401.969751
Free energy at 298.15 K (Hartree): -402.011283
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1820.0929920451
Atomization energy at 298.15 K (kcal/mol): -1831.001608501
Atomization enthalpy at 298.15 K (kcal/mol): -1841.077520514
Atomization free energy at 298.15 K (kcal/mol): -1697.595077628