Molecule SMILES: CC1C2OC2C1OC=N
Rotational constants A, B, C (GHz): 3.25642, 1.11165, 0.96438
Dipole moment mu (Debye): 4.724
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1256.2257
Zero-point vibrational energy (Hartree): 0.146097
Internal energy at 0 K (Hartree): -439.036996
Internal energy at 298.15 K (Hartree): -439.028202
Enthalpy at 298.15 K (Hartree): -439.027257
Free energy at 298.15 K (Hartree): -439.071635
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1719.9318879921
Atomization energy at 298.15 K (kcal/mol): -1730.4112882921
Atomization enthalpy at 298.15 K (kcal/mol): -1740.486572796
Atomization free energy at 298.15 K (kcal/mol): -1598.534624361