Molecule SMILES: CC(C)(CC#CCO)O
Rotational constants A, B, C (GHz): 3.80507, 0.63108, 0.62429
Dipole moment mu (Debye): 1.4099
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1899.6585
Zero-point vibrational energy (Hartree): 0.17788
Internal energy at 0 K (Hartree): -424.19505
Internal energy at 298.15 K (Hartree): -424.18349
Enthalpy at 298.15 K (Hartree): -424.182546
Free energy at 298.15 K (Hartree): -424.233417
Heat capacity at 298.15 K (cal/mol K): 40.796
Atomization energy at 0 K (kcal/mol): -1967.3737469081
Atomization energy at 298.15 K (kcal/mol): -1978.783743055
Atomization enthalpy at 298.15 K (kcal/mol): -1990.638643083
Atomization free energy at 298.15 K (kcal/mol): -1828.56750109