Molecule SMILES: CC1COC2=CC=CN12
Rotational constants A, B, C (GHz): 3.01638, 1.69101, 1.13125
Dipole moment mu (Debye): 3.081
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1067.0816
Zero-point vibrational energy (Hartree): 0.150078
Internal energy at 0 K (Hartree): -401.982964
Internal energy at 298.15 K (Hartree): -401.975413
Enthalpy at 298.15 K (Hartree): -401.974468
Free energy at 298.15 K (Hartree): -402.014983
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1822.702174467
Atomization energy at 298.15 K (kcal/mol): -1833.962195963
Atomization enthalpy at 298.15 K (kcal/mol): -1844.037480467
Atomization free energy at 298.15 K (kcal/mol): -1699.916860928