Molecule SMILES: ON=C1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.85511, 1.01847, 0.88002
Dipole moment mu (Debye): 1.8935
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1251.016
Zero-point vibrational energy (Hartree): 0.098194
Internal energy at 0 K (Hartree): -473.738595
Internal energy at 298.15 K (Hartree): -473.730527
Enthalpy at 298.15 K (Hartree): -473.729583
Free energy at 298.15 K (Hartree): -473.771643
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1396.691961948
Atomization energy at 298.15 K (kcal/mol): -1404.072095297
Atomization enthalpy at 298.15 K (kcal/mol): -1411.77602329
Atomization free energy at 298.15 K (kcal/mol): -1300.78223137