Molecule SMILES: COCC1(C)CCCO1
Rotational constants A, B, C (GHz): 3.13555, 0.9964, 0.93848
Dipole moment mu (Debye): 2.0741
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1414.8476
Zero-point vibrational energy (Hartree): 0.20468
Internal energy at 0 K (Hartree): -425.428545
Internal energy at 298.15 K (Hartree): -425.418523
Enthalpy at 298.15 K (Hartree): -425.417579
Free energy at 298.15 K (Hartree): -425.464112
Heat capacity at 298.15 K (cal/mol K): 36.685
Atomization energy at 0 K (kcal/mol): -2113.5513409491
Atomization energy at 298.15 K (kcal/mol): -2127.703551426
Atomization enthalpy at 298.15 K (kcal/mol): -2140.744443464
Atomization free energy at 298.15 K (kcal/mol): -1959.6171081591