Molecule SMILES: CCC1(CO1)CC
Rotational constants A, B, C (GHz): 3.79742, 2.03196, 1.59359
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3484
Electronic spatial extent r2 (Bohr^2): 870.2615
Zero-point vibrational energy (Hartree): 0.170241
Internal energy at 0 K (Hartree): -310.909944
Internal energy at 298.15 K (Hartree): -310.901616
Enthalpy at 298.15 K (Hartree): -310.900672
Free energy at 298.15 K (Hartree): -310.942566
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1732.839120613
Atomization energy at 298.15 K (kcal/mol): -1744.499492851
Atomization enthalpy at 298.15 K (kcal/mol): -1755.169655887
Atomization free energy at 298.15 K (kcal/mol): -1608.938096072