Molecule SMILES: COC1C=CCOC1=N
Rotational constants A, B, C (GHz): 2.53638, 1.51686, 1.09865
Dipole moment mu (Debye): 2.3487
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1138.9509
Zero-point vibrational energy (Hartree): 0.147648
Internal energy at 0 K (Hartree): -439.081264
Internal energy at 298.15 K (Hartree): -439.072425
Enthalpy at 298.15 K (Hartree): -439.071481
Free energy at 298.15 K (Hartree): -439.116349
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1747.710456404
Atomization energy at 298.15 K (kcal/mol): -1758.161618799
Atomization enthalpy at 298.15 K (kcal/mol): -1768.237530812
Atomization free energy at 298.15 K (kcal/mol): -1626.5930617871