Molecule SMILES: CCC1(O)CCC(C)C1
Rotational constants A, B, C (GHz): 3.30517, 0.96838, 0.91962
Dipole moment mu (Debye): 1.2878
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1464.9035
Zero-point vibrational energy (Hartree): 0.228419
Internal energy at 0 K (Hartree): -389.520622
Internal energy at 298.15 K (Hartree): -389.510255
Enthalpy at 298.15 K (Hartree): -389.50931
Free energy at 298.15 K (Hartree): -389.555958
Heat capacity at 298.15 K (cal/mol K): 39.648
Atomization energy at 0 K (kcal/mol): -2307.6637199911
Atomization energy at 298.15 K (kcal/mol): -2323.37717286
Atomization enthalpy at 298.15 K (kcal/mol): -2337.6034293991
Atomization free energy at 298.15 K (kcal/mol): -2140.469594522