Molecule SMILES: CN=C1OC(C)C1C#N
Rotational constants A, B, C (GHz): 2.4167, 1.30565, 0.95069
Dipole moment mu (Debye): 3.949
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1259.9782
Zero-point vibrational energy (Hartree): 0.134667
Internal energy at 0 K (Hartree): -418.019499
Internal energy at 298.15 K (Hartree): -418.010154
Enthalpy at 298.15 K (Hartree): -418.00921
Free energy at 298.15 K (Hartree): -418.054302
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1697.024044438
Atomization energy at 298.15 K (kcal/mol): -1706.269134535
Atomization enthalpy at 298.15 K (kcal/mol): -1715.752050543
Atomization free energy at 298.15 K (kcal/mol): -1582.363089922