Molecule SMILES: C1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.88505, 3.57558, 3.13272
Dipole moment mu (Debye): 1.5759
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 531.8689
Zero-point vibrational energy (Hartree): 0.128072
Internal energy at 0 K (Hartree): -308.472241
Internal energy at 298.15 K (Hartree): -308.467552
Enthalpy at 298.15 K (Hartree): -308.466608
Free energy at 298.15 K (Hartree): -308.500312
Heat capacity at 298.15 K (cal/mol K): 20.04
Atomization energy at 0 K (kcal/mol): -1458.861788614
Atomization energy at 298.15 K (kcal/mol): -1469.251455127
Atomization enthalpy at 298.15 K (kcal/mol): -1477.549634143
Atomization free energy at 298.15 K (kcal/mol): -1358.846894158