Molecule SMILES: CC(C)(CC=O)C#C
Rotational constants A, B, C (GHz): 3.61841, 1.23043, 1.18883
Dipole moment mu (Debye): 2.2335
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1093.3778
Zero-point vibrational energy (Hartree): 0.149508
Internal energy at 0 K (Hartree): -347.783737
Internal energy at 298.15 K (Hartree): -347.774092
Enthalpy at 298.15 K (Hartree): -347.773148
Free energy at 298.15 K (Hartree): -347.818751
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1750.137661216
Atomization energy at 298.15 K (kcal/mol): -1760.0836788661
Atomization enthalpy at 298.15 K (kcal/mol): -1770.160218388
Atomization free energy at 298.15 K (kcal/mol): -1631.9814815701