Molecule SMILES: OC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.46426, 2.34406, 1.79896
Dipole moment mu (Debye): 1.1689
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 788.7911
Zero-point vibrational energy (Hartree): 0.155948
Internal energy at 0 K (Hartree): -347.781701
Internal energy at 298.15 K (Hartree): -347.775188
Enthalpy at 298.15 K (Hartree): -347.774244
Free energy at 298.15 K (Hartree): -347.811789
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1748.860052892
Atomization energy at 298.15 K (kcal/mol): -1760.7714287301
Atomization enthalpy at 298.15 K (kcal/mol): -1770.847968252
Atomization free energy at 298.15 K (kcal/mol): -1627.612763912