Molecule SMILES: OC1CC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.58518, 1.64449, 1.23847
Dipole moment mu (Debye): 5.1536
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1035.7152
Zero-point vibrational energy (Hartree): 0.149543
Internal energy at 0 K (Hartree): -401.954688
Internal energy at 298.15 K (Hartree): -401.946921
Enthalpy at 298.15 K (Hartree): -401.945976
Free energy at 298.15 K (Hartree): -401.986731
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1804.958729983
Atomization energy at 298.15 K (kcal/mol): -1816.083209535
Atomization enthalpy at 298.15 K (kcal/mol): -1826.158494039
Atomization free energy at 298.15 K (kcal/mol): -1682.18847666