Molecule SMILES: OC12CC1OCOC2=N
Rotational constants A, B, C (GHz): 2.34765, 2.00234, 1.29285
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 964.5424
Zero-point vibrational energy (Hartree): 0.124875
Internal energy at 0 K (Hartree): -475.008663
Internal energy at 298.15 K (Hartree): -475.001085
Enthalpy at 298.15 K (Hartree): -475.00014
Free energy at 298.15 K (Hartree): -475.040617
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1565.8194426461
Atomization energy at 298.15 K (kcal/mol): -1575.284160893
Atomization enthalpy at 298.15 K (kcal/mol): -1584.173453387
Atomization free energy at 298.15 K (kcal/mol): -1455.85225545