Molecule SMILES: OC1C2CCC12CC#N
Rotational constants A, B, C (GHz): 2.89731, 1.16437, 1.03976
Dipole moment mu (Debye): 3.0765
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1204.0062
Zero-point vibrational energy (Hartree): 0.147747
Internal energy at 0 K (Hartree): -401.931083
Internal energy at 298.15 K (Hartree): -401.9225
Enthalpy at 298.15 K (Hartree): -401.921555
Free energy at 298.15 K (Hartree): -401.964762
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1790.1463800381
Atomization energy at 298.15 K (kcal/mol): -1800.7588122461
Atomization enthalpy at 298.15 K (kcal/mol): -1810.83409675
Atomization free energy at 298.15 K (kcal/mol): -1668.402731439