Molecule SMILES: CC(O)CC1CC1
Rotational constants A, B, C (GHz): 5.8156, 1.47446, 1.27412
Dipole moment mu (Debye): 1.5085
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 988.001
Zero-point vibrational energy (Hartree): 0.170524
Internal energy at 0 K (Hartree): -310.907823
Internal energy at 298.15 K (Hartree): -310.899513
Enthalpy at 298.15 K (Hartree): -310.898569
Free energy at 298.15 K (Hartree): -310.940519
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1731.508174024
Atomization energy at 298.15 K (kcal/mol): -1743.179841424
Atomization enthalpy at 298.15 K (kcal/mol): -1753.85000446
Atomization free energy at 298.15 K (kcal/mol): -1607.653585149