Molecule SMILES: O=C1C2(CC2)CC11CO1
Rotational constants A, B, C (GHz): 3.35207, 1.27546, 1.07593
Dipole moment mu (Debye): 3.4681
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1142.2607
Zero-point vibrational energy (Hartree): 0.134705
Internal energy at 0 K (Hartree): -421.794405
Internal energy at 298.15 K (Hartree): -421.786307
Enthalpy at 298.15 K (Hartree): -421.785362
Free energy at 298.15 K (Hartree): -421.827356
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1716.6506434311
Atomization energy at 298.15 K (kcal/mol): -1726.6788647601
Atomization enthalpy at 298.15 K (kcal/mol): -1736.161153259
Atomization free energy at 298.15 K (kcal/mol): -1601.1877324131