Molecule SMILES: ON=C1CC2OC12C=O
Rotational constants A, B, C (GHz): 3.24789, 1.18725, 0.94073
Dipole moment mu (Debye): 3.623
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1179.9226
Zero-point vibrational energy (Hartree): 0.098028
Internal energy at 0 K (Hartree): -473.733777
Internal energy at 298.15 K (Hartree): -473.725594
Enthalpy at 298.15 K (Hartree): -473.724649
Free energy at 298.15 K (Hartree): -473.766978
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1393.668623586
Atomization energy at 298.15 K (kcal/mol): -1400.9765934
Atomization enthalpy at 298.15 K (kcal/mol): -1408.679893884
Atomization free energy at 298.15 K (kcal/mol): -1297.854901885