Molecule SMILES: COc1c(ocn1)C#N
Rotational constants A, B, C (GHz): 2.53846, 1.50858, 0.95194
Dipole moment mu (Debye): 4.8199
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1141.3136
Zero-point vibrational energy (Hartree): 0.090082
Internal energy at 0 K (Hartree): -452.777453
Internal energy at 298.15 K (Hartree): -452.769647
Enthalpy at 298.15 K (Hartree): -452.768702
Free energy at 298.15 K (Hartree): -452.810515
Heat capacity at 298.15 K (cal/mol K): 27.098
Atomization energy at 0 K (kcal/mol): -1409.1473880891
Atomization energy at 298.15 K (kcal/mol): -1415.803376052
Atomization enthalpy at 298.15 K (kcal/mol): -1422.913680531
Atomization free energy at 298.15 K (kcal/mol): -1319.8798402761