Molecule SMILES: CC1(C#N)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.62009, 1.87057, 1.36721
Dipole moment mu (Debye): 2.1671
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 947.7067
Zero-point vibrational energy (Hartree): 0.124159
Internal energy at 0 K (Hartree): -400.711399
Internal energy at 298.15 K (Hartree): -400.703929
Enthalpy at 298.15 K (Hartree): -400.702985
Free energy at 298.15 K (Hartree): -400.742976
Heat capacity at 298.15 K (cal/mol K): 29.407
Atomization energy at 0 K (kcal/mol): -1652.635312796
Atomization energy at 298.15 K (kcal/mol): -1662.1690570331
Atomization enthalpy at 298.15 K (kcal/mol): -1671.058977036
Atomization free energy at 298.15 K (kcal/mol): -1542.943602051