Molecule SMILES: CC1(N)CC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.59185, 1.4897, 1.18852
Dipole moment mu (Debye): 2.8794
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1078.2695
Zero-point vibrational energy (Hartree): 0.136121
Internal energy at 0 K (Hartree): -455.199279
Internal energy at 298.15 K (Hartree): -455.190713
Enthalpy at 298.15 K (Hartree): -455.189769
Free energy at 298.15 K (Hartree): -455.232442
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1673.161759695
Atomization energy at 298.15 K (kcal/mol): -1682.895051794
Atomization enthalpy at 298.15 K (kcal/mol): -1692.377967802
Atomization free energy at 298.15 K (kcal/mol): -1557.215666747