Molecule SMILES: OC12CC1COCCC2
Rotational constants A, B, C (GHz): 2.46055, 1.55839, 1.17499
Dipole moment mu (Debye): 2.4072
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1121.3927
Zero-point vibrational energy (Hartree): 0.184094
Internal energy at 0 K (Hartree): -424.214449
Internal energy at 298.15 K (Hartree): -424.206284
Enthalpy at 298.15 K (Hartree): -424.20534
Free energy at 298.15 K (Hartree): -424.246579
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1979.5467939991
Atomization energy at 298.15 K (kcal/mol): -1993.087183201
Atomization enthalpy at 298.15 K (kcal/mol): -2004.942083229
Atomization free energy at 298.15 K (kcal/mol): -1836.8267745481