Molecule SMILES: O=CCC1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.2934, 0.89059, 0.86156
Dipole moment mu (Debye): 2.107
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1342.5318
Zero-point vibrational energy (Hartree): 0.134905
Internal energy at 0 K (Hartree): -421.793402
Internal energy at 298.15 K (Hartree): -421.78525
Enthalpy at 298.15 K (Hartree): -421.784306
Free energy at 298.15 K (Hartree): -421.827484
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1716.0212519041
Atomization energy at 298.15 K (kcal/mol): -1726.0155877471
Atomization enthalpy at 298.15 K (kcal/mol): -1735.498503755
Atomization free energy at 298.15 K (kcal/mol): -1601.2680535651