Molecule SMILES: CC#CCC(C)(C)OC
Rotational constants A, B, C (GHz): 2.6775, 0.85878, 0.77361
Dipole moment mu (Debye): 1.0359
Isotropic polarizability alpha (Bohr^3): 90.96
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1653.2271
Zero-point vibrational energy (Hartree): 0.20101
Internal energy at 0 K (Hartree): -388.267211
Internal energy at 298.15 K (Hartree): -388.255224
Enthalpy at 298.15 K (Hartree): -388.25428
Free energy at 298.15 K (Hartree): -388.306021
Heat capacity at 298.15 K (cal/mol K): 41.833
Atomization energy at 0 K (kcal/mol): -2148.988656706
Atomization energy at 298.15 K (kcal/mol): -2161.9084395071
Atomization enthalpy at 298.15 K (kcal/mol): -2174.949331545
Atomization free energy at 298.15 K (kcal/mol): -1997.3454592751