Molecule SMILES: CC12C3OC3C1OC2=N
Rotational constants A, B, C (GHz): 2.4952, 1.88008, 1.53351
Dipole moment mu (Debye): 3.6368
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 923.3285
Zero-point vibrational energy (Hartree): 0.123641
Internal energy at 0 K (Hartree): -437.827311
Internal energy at 298.15 K (Hartree): -437.819912
Enthalpy at 298.15 K (Hartree): -437.818968
Free energy at 298.15 K (Hartree): -437.858928
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1588.6952832411
Atomization energy at 298.15 K (kcal/mol): -1598.272953108
Atomization enthalpy at 298.15 K (kcal/mol): -1607.162873111
Atomization free energy at 298.15 K (kcal/mol): -1478.772649184