Molecule SMILES: C1C2OC3=C(ON=C3)C12
Rotational constants A, B, C (GHz): 4.15016, 1.61879, 1.26955
Dipole moment mu (Debye): 3.363
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 926.5908
Zero-point vibrational energy (Hartree): 0.103266
Internal energy at 0 K (Hartree): -436.637486
Internal energy at 298.15 K (Hartree): -436.631484
Enthalpy at 298.15 K (Hartree): -436.63054
Free energy at 298.15 K (Hartree): -436.667798
Heat capacity at 298.15 K (cal/mol K): 24.321
Atomization energy at 0 K (kcal/mol): -1469.9210072301
Atomization energy at 298.15 K (kcal/mol): -1478.598201682
Atomization enthalpy at 298.15 K (kcal/mol): -1486.302129675
Atomization free energy at 298.15 K (kcal/mol): -1372.5504357