Molecule SMILES: CC1COC2=NOC=C12
Rotational constants A, B, C (GHz): 3.10942, 1.58726, 1.10444
Dipole moment mu (Debye): 4.9759
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1057.7702
Zero-point vibrational energy (Hartree): 0.126104
Internal energy at 0 K (Hartree): -437.874593
Internal energy at 298.15 K (Hartree): -437.867328
Enthalpy at 298.15 K (Hartree): -437.866384
Free energy at 298.15 K (Hartree): -437.906708
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1618.365163779
Atomization energy at 298.15 K (kcal/mol): -1628.026919852
Atomization enthalpy at 298.15 K (kcal/mol): -1636.916839855
Atomization free energy at 298.15 K (kcal/mol): -1508.755029204