Molecule SMILES: OC1C=C(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.49525, 1.18832, 0.98109
Dipole moment mu (Debye): 3.37
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1185.4679
Zero-point vibrational energy (Hartree): 0.135916
Internal energy at 0 K (Hartree): -421.827605
Internal energy at 298.15 K (Hartree): -421.81955
Enthalpy at 298.15 K (Hartree): -421.818605
Free energy at 298.15 K (Hartree): -421.860359
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1737.4839422311
Atomization energy at 298.15 K (kcal/mol): -1747.5391464471
Atomization enthalpy at 298.15 K (kcal/mol): -1757.021434946
Atomization free energy at 298.15 K (kcal/mol): -1621.8974119401