Molecule SMILES: CCC(C)C1(O)CC1
Rotational constants A, B, C (GHz): 3.20391, 1.31366, 1.22727
Dipole moment mu (Debye): 1.2529
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1151.1779
Zero-point vibrational energy (Hartree): 0.197694
Internal energy at 0 K (Hartree): -350.196132
Internal energy at 298.15 K (Hartree): -350.186153
Enthalpy at 298.15 K (Hartree): -350.185208
Free energy at 298.15 K (Hartree): -350.230627
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -2008.233995443
Atomization energy at 298.15 K (kcal/mol): -2021.5246360631
Atomization enthalpy at 298.15 K (kcal/mol): -2033.972532096
Atomization free energy at 298.15 K (kcal/mol): -1863.0102150821