Molecule SMILES: CCCC1COC(C)C1
Rotational constants A, B, C (GHz): 4.73751, 0.69225, 0.64038
Dipole moment mu (Debye): 1.5881
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1873.9209
Zero-point vibrational energy (Hartree): 0.228851
Internal energy at 0 K (Hartree): -389.514449
Internal energy at 298.15 K (Hartree): -389.504032
Enthalpy at 298.15 K (Hartree): -389.503088
Free energy at 298.15 K (Hartree): -389.550786
Heat capacity at 298.15 K (cal/mol K): 38.084
Atomization energy at 0 K (kcal/mol): -2303.7901069341
Atomization energy at 298.15 K (kcal/mol): -2319.4721843531
Atomization enthalpy at 298.15 K (kcal/mol): -2333.699068401
Atomization free energy at 298.15 K (kcal/mol): -2137.2241179741