Molecule SMILES: CCC#CC(C)O
Rotational constants A, B, C (GHz): 6.50128, 1.03506, 0.95869
Dipole moment mu (Debye): 1.8282
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1252.8656
Zero-point vibrational energy (Hartree): 0.14603
Internal energy at 0 K (Hartree): -309.69664
Internal energy at 298.15 K (Hartree): -309.687536
Enthalpy at 298.15 K (Hartree): -309.686592
Free energy at 298.15 K (Hartree): -309.733027
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1599.331560791
Atomization energy at 298.15 K (kcal/mol): -1608.7278805571
Atomization enthalpy at 298.15 K (kcal/mol): -1618.212051583
Atomization free energy at 298.15 K (kcal/mol): -1491.164069407