Molecule SMILES: OC1CC2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.52782, 1.18566, 1.1021
Dipole moment mu (Debye): 5.2546
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1139.5208
Zero-point vibrational energy (Hartree): 0.149401
Internal energy at 0 K (Hartree): -401.967839
Internal energy at 298.15 K (Hartree): -401.959898
Enthalpy at 298.15 K (Hartree): -401.958954
Free energy at 298.15 K (Hartree): -402.000056
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -1813.2111008421
Atomization energy at 298.15 K (kcal/mol): -1824.2263938281
Atomization enthalpy at 298.15 K (kcal/mol): -1834.302305841
Atomization free energy at 298.15 K (kcal/mol): -1690.5500340851