Molecule SMILES: CC1=CCOC(=NC1)C
Rotational constants A, B, C (GHz): 2.98357, 1.25455, 0.99709
Dipole moment mu (Debye): 1.6761
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1264.4718
Zero-point vibrational energy (Hartree): 0.170598
Internal energy at 0 K (Hartree): -403.164495
Internal energy at 298.15 K (Hartree): -403.155327
Enthalpy at 298.15 K (Hartree): -403.154383
Free energy at 298.15 K (Hartree): -403.198418
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1936.2718908321
Atomization energy at 298.15 K (kcal/mol): -1948.294335763
Atomization enthalpy at 298.15 K (kcal/mol): -1959.556239786
Atomization free energy at 298.15 K (kcal/mol): -1801.310392657