Molecule SMILES: CCCCC1COC1C
Rotational constants A, B, C (GHz): 3.6873, 0.65867, 0.59691
Dipole moment mu (Debye): 1.8309
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1982.421
Zero-point vibrational energy (Hartree): 0.227826
Internal energy at 0 K (Hartree): -389.48612
Internal energy at 298.15 K (Hartree): -389.475339
Enthalpy at 298.15 K (Hartree): -389.474395
Free energy at 298.15 K (Hartree): -389.523154
Heat capacity at 298.15 K (cal/mol K): 38.751
Atomization energy at 0 K (kcal/mol): -2286.0134044731
Atomization energy at 298.15 K (kcal/mol): -2301.4670686161
Atomization enthalpy at 298.15 K (kcal/mol): -2315.693952664
Atomization free energy at 298.15 K (kcal/mol): -2119.884789286