Molecule SMILES: CCC1CC1COC=O
Rotational constants A, B, C (GHz): 4.24796, 0.64064, 0.63708
Dipole moment mu (Debye): 4.4344
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1836.931
Zero-point vibrational energy (Hartree): 0.180891
Internal energy at 0 K (Hartree): -424.238495
Internal energy at 298.15 K (Hartree): -424.228371
Enthalpy at 298.15 K (Hartree): -424.227426
Free energy at 298.15 K (Hartree): -424.275204
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -1994.6358754131
Atomization energy at 298.15 K (kcal/mol): -2006.9469744841
Atomization enthalpy at 298.15 K (kcal/mol): -2018.801247003
Atomization free energy at 298.15 K (kcal/mol): -1854.789219673