Molecule SMILES: COC1(CCCC1)CO
Rotational constants A, B, C (GHz): 2.25347, 1.32413, 1.10343
Dipole moment mu (Debye): 1.983
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1253.9019
Zero-point vibrational energy (Hartree): 0.20628
Internal energy at 0 K (Hartree): -425.428989
Internal energy at 298.15 K (Hartree): -425.419363
Enthalpy at 298.15 K (Hartree): -425.418419
Free energy at 298.15 K (Hartree): -425.463632
Heat capacity at 298.15 K (cal/mol K): 36.561
Atomization energy at 0 K (kcal/mol): -2113.8299549451
Atomization energy at 298.15 K (kcal/mol): -2128.230658986
Atomization enthalpy at 298.15 K (kcal/mol): -2141.271551024
Atomization free energy at 298.15 K (kcal/mol): -1959.315903839