Molecule SMILES: CC1CN1C(=N)C=O
Rotational constants A, B, C (GHz): 4.22926, 1.39443, 1.1608
Dipole moment mu (Debye): 3.3842
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1029.6828
Zero-point vibrational energy (Hartree): 0.129371
Internal energy at 0 K (Hartree): -379.903512
Internal energy at 298.15 K (Hartree): -379.89533
Enthalpy at 298.15 K (Hartree): -379.894386
Free energy at 298.15 K (Hartree): -379.936362
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1528.089209003
Atomization energy at 298.15 K (kcal/mol): -1537.174911814
Atomization enthalpy at 298.15 K (kcal/mol): -1546.065459326
Atomization free energy at 298.15 K (kcal/mol): -1421.329847815