Molecule SMILES: CC(O)C1CCC2CC12
Rotational constants A, B, C (GHz): 2.93382, 1.19762, 0.95978
Dipole moment mu (Debye): 1.5385
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1312.6521
Zero-point vibrational energy (Hartree): 0.20678
Internal energy at 0 K (Hartree): -388.296362
Internal energy at 298.15 K (Hartree): -388.28729
Enthalpy at 298.15 K (Hartree): -388.286346
Free energy at 298.15 K (Hartree): -388.329897
Heat capacity at 298.15 K (cal/mol K): 35.759
Atomization energy at 0 K (kcal/mol): -2167.281171565
Atomization energy at 298.15 K (kcal/mol): -2182.030143101
Atomization enthalpy at 298.15 K (kcal/mol): -2195.071035139
Atomization free energy at 298.15 K (kcal/mol): -2012.327864159