Molecule SMILES: CCC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.56217, 1.64969, 1.39604
Dipole moment mu (Debye): 2.2001
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1007.7732
Zero-point vibrational energy (Hartree): 0.149818
Internal energy at 0 K (Hartree): -347.784994
Internal energy at 298.15 K (Hartree): -347.775414
Enthalpy at 298.15 K (Hartree): -347.77447
Free energy at 298.15 K (Hartree): -347.818841
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -1750.926440029
Atomization energy at 298.15 K (kcal/mol): -1760.9132457641
Atomization enthalpy at 298.15 K (kcal/mol): -1770.989785286
Atomization free energy at 298.15 K (kcal/mol): -1632.0379573801