Molecule SMILES: CCC(C=O)C1CCC1
Rotational constants A, B, C (GHz): 2.35119, 1.07533, 0.79123
Dipole moment mu (Debye): 2.7395
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1518.0052
Zero-point vibrational energy (Hartree): 0.20421
Internal energy at 0 K (Hartree): -388.297047
Internal energy at 298.15 K (Hartree): -388.286791
Enthalpy at 298.15 K (Hartree): -388.285847
Free energy at 298.15 K (Hartree): -388.333451
Heat capacity at 298.15 K (cal/mol K): 36.82
Atomization energy at 0 K (kcal/mol): -2167.7110152301
Atomization energy at 298.15 K (kcal/mol): -2181.7170161101
Atomization enthalpy at 298.15 K (kcal/mol): -2194.757908148
Atomization free energy at 298.15 K (kcal/mol): -2014.5580311451