Molecule SMILES: CCOC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.12648, 1.14694, 0.93147
Dipole moment mu (Debye): 2.1391
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1290.8
Zero-point vibrational energy (Hartree): 0.14597
Internal energy at 0 K (Hartree): -439.042387
Internal energy at 298.15 K (Hartree): -439.033588
Enthalpy at 298.15 K (Hartree): -439.032644
Free energy at 298.15 K (Hartree): -439.076632
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1723.3147890111
Atomization energy at 298.15 K (kcal/mol): -1733.791051766
Atomization enthalpy at 298.15 K (kcal/mol): -1743.866963779
Atomization free energy at 298.15 K (kcal/mol): -1601.6702868341