Molecule SMILES: C1CN=C(OC1)CC#N
Rotational constants A, B, C (GHz): 4.04212, 1.02446, 0.8457
Dipole moment mu (Debye): 5.8758
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1323.6598
Zero-point vibrational energy (Hartree): 0.137482
Internal energy at 0 K (Hartree): -418.041456
Internal energy at 298.15 K (Hartree): -418.033191
Enthalpy at 298.15 K (Hartree): -418.032247
Free energy at 298.15 K (Hartree): -418.075206
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1710.802259551
Atomization energy at 298.15 K (kcal/mol): -1720.725059368
Atomization enthalpy at 298.15 K (kcal/mol): -1730.207975376
Atomization free energy at 298.15 K (kcal/mol): -1595.480538058