Molecule SMILES: OC1(CC11CCC1)C#N
Rotational constants A, B, C (GHz): 2.5838, 1.3715, 1.14758
Dipole moment mu (Debye): 3.6458
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1133.0582
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -401.932873
Internal energy at 298.15 K (Hartree): -401.924135
Enthalpy at 298.15 K (Hartree): -401.923191
Free energy at 298.15 K (Hartree): -401.966347
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1791.269621148
Atomization energy at 298.15 K (kcal/mol): -1801.784789461
Atomization enthalpy at 298.15 K (kcal/mol): -1811.860701474
Atomization free energy at 298.15 K (kcal/mol): -1669.397333204