Molecule SMILES: COC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.25245, 2.07265, 1.45864
Dipole moment mu (Debye): 2.1158
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 860.898
Zero-point vibrational energy (Hartree): 0.117766
Internal energy at 0 K (Hartree): -399.748145
Internal energy at 298.15 K (Hartree): -399.740689
Enthalpy at 298.15 K (Hartree): -399.739744
Free energy at 298.15 K (Hartree): -399.780079
Heat capacity at 298.15 K (cal/mol K): 27.333
Atomization energy at 0 K (kcal/mol): -1442.8659566951
Atomization energy at 298.15 K (kcal/mol): -1451.518678296
Atomization enthalpy at 298.15 K (kcal/mol): -1459.815602294
Atomization free energy at 298.15 K (kcal/mol): -1342.2693613961