Molecule SMILES: CC1(CO)CCC1O
Rotational constants A, B, C (GHz): 3.09345, 1.48854, 1.3313
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1026.3659
Zero-point vibrational energy (Hartree): 0.175841
Internal energy at 0 K (Hartree): -386.124721
Internal energy at 298.15 K (Hartree): -386.115636
Enthalpy at 298.15 K (Hartree): -386.114692
Free energy at 298.15 K (Hartree): -386.157975
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1827.0897173951
Atomization energy at 298.15 K (kcal/mol): -1839.163618064
Atomization enthalpy at 298.15 K (kcal/mol): -1850.426149596
Atomization free energy at 298.15 K (kcal/mol): -1694.202136465