Molecule SMILES: CCC(O)C1CC1
Rotational constants A, B, C (GHz): 5.05888, 1.55971, 1.30606
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 974.2407
Zero-point vibrational energy (Hartree): 0.170534
Internal energy at 0 K (Hartree): -310.908741
Internal energy at 298.15 K (Hartree): -310.900329
Enthalpy at 298.15 K (Hartree): -310.899385
Free energy at 298.15 K (Hartree): -310.941423
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1732.084227286
Atomization energy at 298.15 K (kcal/mol): -1743.691888768
Atomization enthalpy at 298.15 K (kcal/mol): -1754.362051804
Atomization free energy at 298.15 K (kcal/mol): -1608.220853285