Molecule SMILES: CC1CN2C1=CN=C2O
Rotational constants A, B, C (GHz): 3.64703, 1.29705, 1.02123
Dipole moment mu (Debye): 2.6942
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1158.0136
Zero-point vibrational energy (Hartree): 0.137867
Internal energy at 0 K (Hartree): -418.0159
Internal energy at 298.15 K (Hartree): -418.007977
Enthalpy at 298.15 K (Hartree): -418.007033
Free energy at 298.15 K (Hartree): -418.04865
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1694.765639547
Atomization energy at 298.15 K (kcal/mol): -1704.903047442
Atomization enthalpy at 298.15 K (kcal/mol): -1714.38596345
Atomization free energy at 298.15 K (kcal/mol): -1578.8164090541