Molecule SMILES: CC(=O)C1C2CCCC12
Rotational constants A, B, C (GHz): 2.91504, 1.30929, 1.20674
Dipole moment mu (Debye): 2.4592
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1165.4438
Zero-point vibrational energy (Hartree): 0.183363
Internal energy at 0 K (Hartree): -387.116958
Internal energy at 298.15 K (Hartree): -387.108057
Enthalpy at 298.15 K (Hartree): -387.107112
Free energy at 298.15 K (Hartree): -387.151453
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -2055.0461668431
Atomization energy at 298.15 K (kcal/mol): -2068.12533693
Atomization enthalpy at 298.15 K (kcal/mol): -2079.979609449
Atomization free energy at 298.15 K (kcal/mol): -1914.066229849