Molecule SMILES: CCCC(C)C1OC1C
Rotational constants A, B, C (GHz): 2.94759, 0.75752, 0.68994
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1810.7458
Zero-point vibrational energy (Hartree): 0.226429
Internal energy at 0 K (Hartree): -389.488348
Internal energy at 298.15 K (Hartree): -389.477083
Enthalpy at 298.15 K (Hartree): -389.476139
Free energy at 298.15 K (Hartree): -389.525472
Heat capacity at 298.15 K (cal/mol K): 40.616
Atomization energy at 0 K (kcal/mol): -2287.411494525
Atomization energy at 298.15 K (kcal/mol): -2302.5614443121
Atomization enthalpy at 298.15 K (kcal/mol): -2316.78832836
Atomization free energy at 298.15 K (kcal/mol): -2121.3393551481