Molecule SMILES: CC1=C(COC1)C#N
Rotational constants A, B, C (GHz): 3.24338, 1.81762, 1.19078
Dipole moment mu (Debye): 3.4976
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 962.9764
Zero-point vibrational energy (Hartree): 0.118861
Internal energy at 0 K (Hartree): -362.690501
Internal energy at 298.15 K (Hartree): -362.682645
Enthalpy at 298.15 K (Hartree): -362.681701
Free energy at 298.15 K (Hartree): -362.723216
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1543.369680662
Atomization energy at 298.15 K (kcal/mol): -1551.772026172
Atomization enthalpy at 298.15 K (kcal/mol): -1560.069577679
Atomization free energy at 298.15 K (kcal/mol): -1443.519193564