Molecule SMILES: CC12CN1C(=N)C21CO1
Rotational constants A, B, C (GHz): 2.17125, 1.97146, 1.28523
Dipole moment mu (Debye): 3.4625
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1017.6139
Zero-point vibrational energy (Hartree): 0.134881
Internal energy at 0 K (Hartree): -417.943035
Internal energy at 298.15 K (Hartree): -417.934838
Enthalpy at 298.15 K (Hartree): -417.933894
Free energy at 298.15 K (Hartree): -417.975609
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1649.042196262
Atomization energy at 298.15 K (kcal/mol): -1659.0076666911
Atomization enthalpy at 298.15 K (kcal/mol): -1668.490582699
Atomization free energy at 298.15 K (kcal/mol): -1532.982524185