Molecule SMILES: CC#CCC(C)C(C)O
Rotational constants A, B, C (GHz): 4.02237, 0.63249, 0.60705
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1959.8508
Zero-point vibrational energy (Hartree): 0.202125
Internal energy at 0 K (Hartree): -388.2773
Internal energy at 298.15 K (Hartree): -388.265433
Enthalpy at 298.15 K (Hartree): -388.264488
Free energy at 298.15 K (Hartree): -388.315917
Heat capacity at 298.15 K (cal/mol K): 41.626
Atomization energy at 0 K (kcal/mol): -2155.3195950071
Atomization energy at 298.15 K (kcal/mol): -2168.3146788881
Atomization enthalpy at 298.15 K (kcal/mol): -2181.354943417
Atomization free energy at 298.15 K (kcal/mol): -2003.5552883391