Molecule SMILES: CC1=CC2C(C1)OC2=N
Rotational constants A, B, C (GHz): 3.47701, 1.26346, 1.09443
Dipole moment mu (Debye): 3.0222
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1155.1319
Zero-point vibrational energy (Hartree): 0.148833
Internal energy at 0 K (Hartree): -401.971464
Internal energy at 298.15 K (Hartree): -401.963715
Enthalpy at 298.15 K (Hartree): -401.962771
Free energy at 298.15 K (Hartree): -402.003748
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1815.4858209671
Atomization energy at 298.15 K (kcal/mol): -1826.6215956811
Atomization enthalpy at 298.15 K (kcal/mol): -1836.697507694
Atomization free energy at 298.15 K (kcal/mol): -1692.866797313