Molecule SMILES: CC12CCC(C)(O1)C2O
Rotational constants A, B, C (GHz): 2.31892, 1.8098, 1.30399
Dipole moment mu (Debye): 1.2799
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1069.9384
Zero-point vibrational energy (Hartree): 0.181905
Internal energy at 0 K (Hartree): -424.22684
Internal energy at 298.15 K (Hartree): -424.218053
Enthalpy at 298.15 K (Hartree): -424.217108
Free energy at 298.15 K (Hartree): -424.259342
Heat capacity at 298.15 K (cal/mol K): 35.152
Atomization energy at 0 K (kcal/mol): -1987.3222580181
Atomization energy at 298.15 K (kcal/mol): -2000.4723366221
Atomization enthalpy at 298.15 K (kcal/mol): -2012.326609141
Atomization free energy at 298.15 K (kcal/mol): -1844.8356719151