Molecule SMILES: CC1(CCCCO1)C=O
Rotational constants A, B, C (GHz): 2.26588, 1.45419, 1.29482
Dipole moment mu (Debye): 1.703
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1129.6717
Zero-point vibrational energy (Hartree): 0.182067
Internal energy at 0 K (Hartree): -424.254183
Internal energy at 298.15 K (Hartree): -424.245206
Enthalpy at 298.15 K (Hartree): -424.244262
Free energy at 298.15 K (Hartree): -424.287622
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -2004.4802366051
Atomization energy at 298.15 K (kcal/mol): -2017.5110884991
Atomization enthalpy at 298.15 K (kcal/mol): -2029.365988527
Atomization free energy at 298.15 K (kcal/mol): -1862.5816264351