Molecule SMILES: ON=C1CCC2OC12
Rotational constants A, B, C (GHz): 4.61501, 1.59658, 1.30936
Dipole moment mu (Debye): 1.8769
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 909.2753
Zero-point vibrational energy (Hartree): 0.119407
Internal energy at 0 K (Hartree): -399.751695
Internal energy at 298.15 K (Hartree): -399.744835
Enthalpy at 298.15 K (Hartree): -399.743891
Free energy at 298.15 K (Hartree): -399.782764
Heat capacity at 298.15 K (cal/mol K): 26.262
Atomization energy at 0 K (kcal/mol): -1445.093613645
Atomization energy at 298.15 K (kcal/mol): -1454.1203306101
Atomization enthalpy at 298.15 K (kcal/mol): -1462.417882117
Atomization free energy at 298.15 K (kcal/mol): -1343.954223061