Molecule SMILES: CCC1CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.76205, 1.13855, 0.95463
Dipole moment mu (Debye): 2.0348
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1326.2222
Zero-point vibrational energy (Hartree): 0.179861
Internal energy at 0 K (Hartree): -424.192077
Internal energy at 298.15 K (Hartree): -424.181921
Enthalpy at 298.15 K (Hartree): -424.180977
Free energy at 298.15 K (Hartree): -424.228753
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -1965.5081626511
Atomization energy at 298.15 K (kcal/mol): -1977.7991814341
Atomization enthalpy at 298.15 K (kcal/mol): -1989.654081462
Atomization free energy at 298.15 K (kcal/mol): -1825.640799114