Molecule SMILES: Cc1ccoc(=NC)c1
Rotational constants A, B, C (GHz): 3.76866, 1.13994, 0.8848
Dipole moment mu (Debye): 3.0897
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1320.6738
Zero-point vibrational energy (Hartree): 0.14721
Internal energy at 0 K (Hartree): -401.987286
Internal energy at 298.15 K (Hartree): -401.978468
Enthalpy at 298.15 K (Hartree): -401.977524
Free energy at 298.15 K (Hartree): -402.020985
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1825.414268365
Atomization energy at 298.15 K (kcal/mol): -1835.879235958
Atomization enthalpy at 298.15 K (kcal/mol): -1845.955147971
Atomization free energy at 298.15 K (kcal/mol): -1703.683169946