Molecule SMILES: CC(C)C1CCO1
Rotational constants A, B, C (GHz): 4.57634, 1.91281, 1.74547
Dipole moment mu (Debye): 1.5783
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 830.3351
Zero-point vibrational energy (Hartree): 0.171134
Internal energy at 0 K (Hartree): -310.908354
Internal energy at 298.15 K (Hartree): -310.900365
Enthalpy at 298.15 K (Hartree): -310.899421
Free energy at 298.15 K (Hartree): -310.940715
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1731.841381303
Atomization energy at 298.15 K (kcal/mol): -1743.7144790921
Atomization enthalpy at 298.15 K (kcal/mol): -1754.384642128
Atomization free energy at 298.15 K (kcal/mol): -1607.7765769131