Molecule SMILES: CCC1CC1(CO)OC
Rotational constants A, B, C (GHz): 2.72132, 0.96541, 0.81785
Dipole moment mu (Debye): 1.5122
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1533.5555
Zero-point vibrational energy (Hartree): 0.202908
Internal energy at 0 K (Hartree): -425.397508
Internal energy at 298.15 K (Hartree): -425.386476
Enthalpy at 298.15 K (Hartree): -425.385532
Free energy at 298.15 K (Hartree): -425.433783
Heat capacity at 298.15 K (cal/mol K): 39.733
Atomization energy at 0 K (kcal/mol): -2094.0753441161
Atomization energy at 298.15 K (kcal/mol): -2107.5937705031
Atomization enthalpy at 298.15 K (kcal/mol): -2120.6346625411
Atomization free energy at 298.15 K (kcal/mol): -1940.5853876981