Molecule SMILES: CCC(O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.35167, 0.96959, 0.86199
Dipole moment mu (Debye): 1.5697
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1458.2689
Zero-point vibrational energy (Hartree): 0.205374
Internal energy at 0 K (Hartree): -388.262232
Internal energy at 298.15 K (Hartree): -388.252652
Enthalpy at 298.15 K (Hartree): -388.251708
Free energy at 298.15 K (Hartree): -388.296717
Heat capacity at 298.15 K (cal/mol K): 36.595
Atomization energy at 0 K (kcal/mol): -2145.864289395
Atomization energy at 298.15 K (kcal/mol): -2160.294486359
Atomization enthalpy at 298.15 K (kcal/mol): -2173.335378397
Atomization free energy at 298.15 K (kcal/mol): -1991.507115539