Molecule SMILES: ON=C1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.76625, 1.28987, 1.07357
Dipole moment mu (Debye): 4.2015
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1123.6816
Zero-point vibrational energy (Hartree): 0.112409
Internal energy at 0 K (Hartree): -416.74526
Internal energy at 298.15 K (Hartree): -416.737363
Enthalpy at 298.15 K (Hartree): -416.736418
Free energy at 298.15 K (Hartree): -416.778002
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1525.279223701
Atomization energy at 298.15 K (kcal/mol): -1533.6558413421
Atomization enthalpy at 298.15 K (kcal/mol): -1541.952137831
Atomization free energy at 298.15 K (kcal/mol): -1422.6959349081