Molecule SMILES: OC1C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.7156, 2.46528, 1.71909
Dipole moment mu (Debye): 0.7999
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 801.6407
Zero-point vibrational energy (Hartree): 0.129304
Internal energy at 0 K (Hartree): -383.647632
Internal energy at 298.15 K (Hartree): -383.640322
Enthalpy at 298.15 K (Hartree): -383.639378
Free energy at 298.15 K (Hartree): -383.678548
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1528.397315922
Atomization energy at 298.15 K (kcal/mol): -1538.0308340901
Atomization enthalpy at 298.15 K (kcal/mol): -1546.921381602
Atomization free energy at 298.15 K (kcal/mol): -1420.784542494