Molecule SMILES: CC1=CC(=N)OC1C#C
Rotational constants A, B, C (GHz): 2.55661, 1.43051, 0.99904
Dipole moment mu (Debye): 3.6446
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1174.7187
Zero-point vibrational energy (Hartree): 0.123165
Internal energy at 0 K (Hartree): -400.741815
Internal energy at 298.15 K (Hartree): -400.733311
Enthalpy at 298.15 K (Hartree): -400.732366
Free energy at 298.15 K (Hartree): -400.775033
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1671.72162654
Atomization energy at 298.15 K (kcal/mol): -1680.6065264711
Atomization enthalpy at 298.15 K (kcal/mol): -1689.495818965
Atomization free energy at 298.15 K (kcal/mol): -1563.0596580641