Molecule SMILES: O=C1CC23CC(C2)C3O1
Rotational constants A, B, C (GHz): 4.13176, 1.42412, 1.30402
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 985.368
Zero-point vibrational energy (Hartree): 0.138227
Internal energy at 0 K (Hartree): -421.799424
Internal energy at 298.15 K (Hartree): -421.792987
Enthalpy at 298.15 K (Hartree): -421.792043
Free energy at 298.15 K (Hartree): -421.830111
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1719.8001111021
Atomization energy at 298.15 K (kcal/mol): -1730.8706248801
Atomization enthalpy at 298.15 K (kcal/mol): -1740.353540888
Atomization free energy at 298.15 K (kcal/mol): -1602.9165197081