Molecule SMILES: CC1N=C(C)OC1C#N
Rotational constants A, B, C (GHz): 2.64099, 1.3815, 1.03719
Dipole moment mu (Debye): 3.0536
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1174.6055
Zero-point vibrational energy (Hartree): 0.135483
Internal energy at 0 K (Hartree): -418.048093
Internal energy at 298.15 K (Hartree): -418.039175
Enthalpy at 298.15 K (Hartree): -418.038231
Free energy at 298.15 K (Hartree): -418.082472
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1714.967036784
Atomization energy at 298.15 K (kcal/mol): -1724.480073224
Atomization enthalpy at 298.15 K (kcal/mol): -1733.962989232
Atomization free energy at 298.15 K (kcal/mol): -1600.040018452