Molecule SMILES: N=C1OC2=C(CCC2)O1
Rotational constants A, B, C (GHz): 4.52816, 1.27925, 1.0173
Dipole moment mu (Debye): 4.2476
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1129.3521
Zero-point vibrational energy (Hartree): 0.12667
Internal energy at 0 K (Hartree): -437.909832
Internal energy at 298.15 K (Hartree): -437.902635
Enthalpy at 298.15 K (Hartree): -437.901691
Free energy at 298.15 K (Hartree): -437.941869
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1640.47795343
Atomization energy at 298.15 K (kcal/mol): -1650.182380115
Atomization enthalpy at 298.15 K (kcal/mol): -1659.072300118
Atomization free energy at 298.15 K (kcal/mol): -1530.818873153