Molecule SMILES: ON=C1CCC1C#N
Rotational constants A, B, C (GHz): 3.338, 1.54228, 1.12623
Dipole moment mu (Debye): 4.1953
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1006.2356
Zero-point vibrational energy (Hartree): 0.106697
Internal energy at 0 K (Hartree): -378.679221
Internal energy at 298.15 K (Hartree): -378.671532
Enthalpy at 298.15 K (Hartree): -378.670588
Free energy at 298.15 K (Hartree): -378.71184
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1387.687207798
Atomization energy at 298.15 K (kcal/mol): -1395.3051670581
Atomization enthalpy at 298.15 K (kcal/mol): -1403.00972256
Atomization free energy at 298.15 K (kcal/mol): -1294.153853803