Molecule SMILES: OC1C2CC2CC11CN1
Rotational constants A, B, C (GHz): 2.51169, 1.72529, 1.28543
Dipole moment mu (Debye): 2.082
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1040.409
Zero-point vibrational energy (Hartree): 0.17331
Internal energy at 0 K (Hartree): -403.118844
Internal energy at 298.15 K (Hartree): -403.11105
Enthalpy at 298.15 K (Hartree): -403.110106
Free energy at 298.15 K (Hartree): -403.150772
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1907.6254774731
Atomization energy at 298.15 K (kcal/mol): -1920.51011977
Atomization enthalpy at 298.15 K (kcal/mol): -1931.772023793
Atomization free energy at 298.15 K (kcal/mol): -1771.412098843