Molecule SMILES: CC(C)CC(C)(O)C#C
Rotational constants A, B, C (GHz): 2.60442, 0.95857, 0.87251
Dipole moment mu (Debye): 1.0602
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1494.1529
Zero-point vibrational energy (Hartree): 0.201304
Internal energy at 0 K (Hartree): -388.264868
Internal energy at 298.15 K (Hartree): -388.253505
Enthalpy at 298.15 K (Hartree): -388.252561
Free energy at 298.15 K (Hartree): -388.301104
Heat capacity at 298.15 K (cal/mol K): 42.512
Atomization energy at 0 K (kcal/mol): -2147.518403119
Atomization energy at 298.15 K (kcal/mol): -2160.8297515361
Atomization enthalpy at 298.15 K (kcal/mol): -2173.870643574
Atomization free energy at 298.15 K (kcal/mol): -1994.2599975221