Molecule SMILES: CCC1(O)CCC11CO1
Rotational constants A, B, C (GHz): 2.55481, 1.29776, 1.15476
Dipole moment mu (Debye): 3.0676
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1201.5395
Zero-point vibrational energy (Hartree): 0.180255
Internal energy at 0 K (Hartree): -424.194117
Internal energy at 298.15 K (Hartree): -424.184568
Enthalpy at 298.15 K (Hartree): -424.183624
Free energy at 298.15 K (Hartree): -424.228244
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1966.7882810111
Atomization energy at 298.15 K (kcal/mol): -1979.460197757
Atomization enthalpy at 298.15 K (kcal/mol): -1991.315097785
Atomization free energy at 298.15 K (kcal/mol): -1825.321397033