Molecule SMILES: OC1CC2(CN2)C1C#N
Rotational constants A, B, C (GHz): 2.47261, 1.48711, 1.07688
Dipole moment mu (Debye): 4.5089
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1120.9495
Zero-point vibrational energy (Hartree): 0.136215
Internal energy at 0 K (Hartree): -417.976613
Internal energy at 298.15 K (Hartree): -417.968264
Enthalpy at 298.15 K (Hartree): -417.96732
Free energy at 298.15 K (Hartree): -418.009724
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1670.112693464
Atomization energy at 298.15 K (kcal/mol): -1679.982782525
Atomization enthalpy at 298.15 K (kcal/mol): -1689.465698533
Atomization free energy at 298.15 K (kcal/mol): -1554.3899937201