Molecule SMILES: CC#CC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.52565, 0.95665, 0.8312
Dipole moment mu (Debye): 1.2402
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1554.0482
Zero-point vibrational energy (Hartree): 0.200983
Internal energy at 0 K (Hartree): -388.278705
Internal energy at 298.15 K (Hartree): -388.26671
Enthalpy at 298.15 K (Hartree): -388.265765
Free energy at 298.15 K (Hartree): -388.316541
Heat capacity at 298.15 K (cal/mol K): 42.892
Atomization energy at 0 K (kcal/mol): -2156.2012451521
Atomization energy at 298.15 K (kcal/mol): -2169.1160078811
Atomization enthalpy at 298.15 K (kcal/mol): -2182.15627241
Atomization free energy at 298.15 K (kcal/mol): -2003.946853955