Molecule SMILES: CC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 2.90546, 1.76585, 1.66338
Dipole moment mu (Debye): 2.3103
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 876.2656
Zero-point vibrational energy (Hartree): 0.117301
Internal energy at 0 K (Hartree): -362.62575
Internal energy at 298.15 K (Hartree): -362.617777
Enthalpy at 298.15 K (Hartree): -362.616833
Free energy at 298.15 K (Hartree): -362.65791
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1502.737845403
Atomization energy at 298.15 K (kcal/mol): -1511.06677236
Atomization enthalpy at 298.15 K (kcal/mol): -1519.364323867
Atomization free energy at 298.15 K (kcal/mol): -1402.53909081