Molecule SMILES: CC1=C(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.92254, 1.40711, 1.02863
Dipole moment mu (Debye): 4.0067
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1127.0517
Zero-point vibrational energy (Hartree): 0.124422
Internal energy at 0 K (Hartree): -400.764278
Internal energy at 298.15 K (Hartree): -400.756335
Enthalpy at 298.15 K (Hartree): -400.755391
Free energy at 298.15 K (Hartree): -400.796807
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1685.8173612071
Atomization energy at 298.15 K (kcal/mol): -1695.054293687
Atomization enthalpy at 298.15 K (kcal/mol): -1703.94421369
Atomization free energy at 298.15 K (kcal/mol): -1576.7230390301