Molecule SMILES: CC1COC2C1OC2=N
Rotational constants A, B, C (GHz): 3.54852, 1.3705, 1.17755
Dipole moment mu (Debye): 3.2174
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1080.8536
Zero-point vibrational energy (Hartree): 0.148966
Internal energy at 0 K (Hartree): -439.090172
Internal energy at 298.15 K (Hartree): -439.082415
Enthalpy at 298.15 K (Hartree): -439.08147
Free energy at 298.15 K (Hartree): -439.122527
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1753.3003065761
Atomization energy at 298.15 K (kcal/mol): -1764.4304337091
Atomization enthalpy at 298.15 K (kcal/mol): -1774.5057182131
Atomization free energy at 298.15 K (kcal/mol): -1630.469812389