Molecule SMILES: CC1C2OCCC12C#N
Rotational constants A, B, C (GHz): 2.45028, 1.49734, 1.19434
Dipole moment mu (Debye): 3.5112
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1095.8068
Zero-point vibrational energy (Hartree): 0.148395
Internal energy at 0 K (Hartree): -401.955478
Internal energy at 298.15 K (Hartree): -401.947116
Enthalpy at 298.15 K (Hartree): -401.946172
Free energy at 298.15 K (Hartree): -401.988482
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1805.4544620931
Atomization energy at 298.15 K (kcal/mol): -1816.20557379
Atomization enthalpy at 298.15 K (kcal/mol): -1826.281485803
Atomization free energy at 298.15 K (kcal/mol): -1683.287244919