Molecule SMILES: CC1C2CCOC12C#N
Rotational constants A, B, C (GHz): 2.41089, 1.53992, 1.2241
Dipole moment mu (Debye): 4.9334
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1087.5006
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -401.953564
Internal energy at 298.15 K (Hartree): -401.945214
Enthalpy at 298.15 K (Hartree): -401.94427
Free energy at 298.15 K (Hartree): -401.986542
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1804.253409867
Atomization energy at 298.15 K (kcal/mol): -1815.0120516721
Atomization enthalpy at 298.15 K (kcal/mol): -1825.087963685
Atomization free energy at 298.15 K (kcal/mol): -1682.069877459