Molecule SMILES: CC12COC3=NCC1C23
Rotational constants A, B, C (GHz): 2.76573, 2.00781, 1.40498
Dipole moment mu (Debye): 3.4573
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 945.0491
Zero-point vibrational energy (Hartree): 0.149138
Internal energy at 0 K (Hartree): -401.891996
Internal energy at 298.15 K (Hartree): -401.884952
Enthalpy at 298.15 K (Hartree): -401.884008
Free energy at 298.15 K (Hartree): -401.922996
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1765.6189357551
Atomization energy at 298.15 K (kcal/mol): -1777.197104314
Atomization enthalpy at 298.15 K (kcal/mol): -1787.273016327
Atomization free energy at 298.15 K (kcal/mol): -1642.194190545