Molecule SMILES: OC1(C2CN2)C2CC1O2
Rotational constants A, B, C (GHz): 3.55695, 1.32527, 1.17186
Dipole moment mu (Debye): 2.4434
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1084.3312
Zero-point vibrational energy (Hartree): 0.147409
Internal energy at 0 K (Hartree): -438.972973
Internal energy at 298.15 K (Hartree): -438.965059
Enthalpy at 298.15 K (Hartree): -438.964115
Free energy at 298.15 K (Hartree): -439.005524
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1679.7568792851
Atomization energy at 298.15 K (kcal/mol): -1690.788487505
Atomization enthalpy at 298.15 K (kcal/mol): -1700.864399518
Atomization free energy at 298.15 K (kcal/mol): -1557.049376862