Molecule SMILES: CC1C2OC2CC1C#N
Rotational constants A, B, C (GHz): 2.27646, 1.73342, 1.34735
Dipole moment mu (Debye): 5.3743
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1022.4967
Zero-point vibrational energy (Hartree): 0.148681
Internal energy at 0 K (Hartree): -401.962309
Internal energy at 298.15 K (Hartree): -401.954272
Enthalpy at 298.15 K (Hartree): -401.953328
Free energy at 298.15 K (Hartree): -401.994856
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1809.7409760721
Atomization energy at 298.15 K (kcal/mol): -1820.696028194
Atomization enthalpy at 298.15 K (kcal/mol): -1830.771940207
Atomization free energy at 298.15 K (kcal/mol): -1687.2869872851