Molecule SMILES: OC12CCC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.31418, 1.89411, 1.70516
Dipole moment mu (Debye): 2.372
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 908.6772
Zero-point vibrational energy (Hartree): 0.137089
Internal energy at 0 K (Hartree): -421.849191
Internal energy at 298.15 K (Hartree): -421.841801
Enthalpy at 298.15 K (Hartree): -421.840857
Free energy at 298.15 K (Hartree): -421.880577
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1751.0293515051
Atomization energy at 298.15 K (kcal/mol): -1761.5018492061
Atomization enthalpy at 298.15 K (kcal/mol): -1770.984765214
Atomization free energy at 298.15 K (kcal/mol): -1634.5843889021