Molecule SMILES: CC#CCCC(C)(C)O
Rotational constants A, B, C (GHz): 3.93241, 0.58633, 0.57406
Dipole moment mu (Debye): 1.4106
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 2078.2023
Zero-point vibrational energy (Hartree): 0.201531
Internal energy at 0 K (Hartree): -388.281004
Internal energy at 298.15 K (Hartree): -388.269146
Enthalpy at 298.15 K (Hartree): -388.268202
Free energy at 298.15 K (Hartree): -388.31954
Heat capacity at 298.15 K (cal/mol K): 42.093
Atomization energy at 0 K (kcal/mol): -2157.6438883431
Atomization energy at 298.15 K (kcal/mol): -2170.6446198051
Atomization enthalpy at 298.15 K (kcal/mol): -2183.685511843
Atomization free energy at 298.15 K (kcal/mol): -2005.8287534461