Molecule SMILES: C#Cc1cocc1N
Rotational constants A, B, C (GHz): 3.65681, 1.91053, 1.25665
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 891.952
Zero-point vibrational energy (Hartree): 0.095766
Internal energy at 0 K (Hartree): -361.452656
Internal energy at 298.15 K (Hartree): -361.445437
Enthalpy at 298.15 K (Hartree): -361.444493
Free energy at 298.15 K (Hartree): -361.483816
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1394.462422471
Atomization energy at 298.15 K (kcal/mol): -1401.487385726
Atomization enthalpy at 298.15 K (kcal/mol): -1408.598945223
Atomization free energy at 298.15 K (kcal/mol): -1307.00712065