Molecule SMILES: OC1CC1(CC#N)C#N
Rotational constants A, B, C (GHz): 1.96509, 1.42266, 0.9802
Dipole moment mu (Debye): 6.0844
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1192.8039
Zero-point vibrational energy (Hartree): 0.111388
Internal energy at 0 K (Hartree): -416.813209
Internal energy at 298.15 K (Hartree): -416.804228
Enthalpy at 298.15 K (Hartree): -416.803284
Free energy at 298.15 K (Hartree): -416.847576
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1567.917832742
Atomization energy at 298.15 K (kcal/mol): -1575.6142306271
Atomization enthalpy at 298.15 K (kcal/mol): -1583.911154625
Atomization free energy at 298.15 K (kcal/mol): -1466.3542460741