Molecule SMILES: CN=C1OCC1(C)C#N
Rotational constants A, B, C (GHz): 2.47035, 1.22903, 1.11033
Dipole moment mu (Debye): 3.9185
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1203.5419
Zero-point vibrational energy (Hartree): 0.134593
Internal energy at 0 K (Hartree): -418.014864
Internal energy at 298.15 K (Hartree): -418.005412
Enthalpy at 298.15 K (Hartree): -418.004467
Free energy at 298.15 K (Hartree): -418.049555
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1694.115540223
Atomization energy at 298.15 K (kcal/mol): -1703.293486857
Atomization enthalpy at 298.15 K (kcal/mol): -1712.775775356
Atomization free energy at 298.15 K (kcal/mol): -1579.384304699