Molecule SMILES: CC1C2COC=NC12C
Rotational constants A, B, C (GHz): 2.21987, 1.70349, 1.44988
Dipole moment mu (Debye): 1.9526
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1045.9947
Zero-point vibrational energy (Hartree): 0.171558
Internal energy at 0 K (Hartree): -403.155299
Internal energy at 298.15 K (Hartree): -403.146579
Enthalpy at 298.15 K (Hartree): -403.145635
Free energy at 298.15 K (Hartree): -403.188392
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -1930.5013180681
Atomization energy at 298.15 K (kcal/mol): -1942.804887031
Atomization enthalpy at 298.15 K (kcal/mol): -1954.0667910541
Atomization free energy at 298.15 K (kcal/mol): -1795.0189874231