Molecule SMILES: O=C1CC2CN=COC12
Rotational constants A, B, C (GHz): 3.28226, 1.51249, 1.21583
Dipole moment mu (Debye): 2.3738
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1004.4905
Zero-point vibrational energy (Hartree): 0.125588
Internal energy at 0 K (Hartree): -437.89396
Internal energy at 298.15 K (Hartree): -437.886668
Enthalpy at 298.15 K (Hartree): -437.885724
Free energy at 298.15 K (Hartree): -437.926323
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1630.518130582
Atomization energy at 298.15 K (kcal/mol): -1640.162943912
Atomization enthalpy at 298.15 K (kcal/mol): -1649.052863915
Atomization free energy at 298.15 K (kcal/mol): -1521.0636182391