Molecule SMILES: CC1C2OC3C2C13C#N
Rotational constants A, B, C (GHz): 2.83364, 1.59359, 1.23604
Dipole moment mu (Debye): 3.667
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1012.8194
Zero-point vibrational energy (Hartree): 0.124389
Internal energy at 0 K (Hartree): -400.69889
Internal energy at 298.15 K (Hartree): -400.691432
Enthalpy at 298.15 K (Hartree): -400.690487
Free energy at 298.15 K (Hartree): -400.730761
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1644.7858027151
Atomization energy at 298.15 K (kcal/mol): -1654.3270770601
Atomization enthalpy at 298.15 K (kcal/mol): -1663.216369554
Atomization free energy at 298.15 K (kcal/mol): -1535.278579616