Molecule SMILES: OC1C2CCC1C2C#N
Rotational constants A, B, C (GHz): 3.03714, 1.34531, 1.17071
Dipole moment mu (Debye): 3.5057
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1088.993
Zero-point vibrational energy (Hartree): 0.149908
Internal energy at 0 K (Hartree): -401.955221
Internal energy at 298.15 K (Hartree): -401.94752
Enthalpy at 298.15 K (Hartree): -401.946576
Free energy at 298.15 K (Hartree): -401.987204
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1805.2931922801
Atomization energy at 298.15 K (kcal/mol): -1816.4590874261
Atomization enthalpy at 298.15 K (kcal/mol): -1826.534999439
Atomization free energy at 298.15 K (kcal/mol): -1682.4852884171