Molecule SMILES: CCC(C)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.40498, 1.07775, 0.95382
Dipole moment mu (Debye): 1.1061
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1405.4477
Zero-point vibrational energy (Hartree): 0.201372
Internal energy at 0 K (Hartree): -388.264553
Internal energy at 298.15 K (Hartree): -388.2531
Enthalpy at 298.15 K (Hartree): -388.252156
Free energy at 298.15 K (Hartree): -388.300545
Heat capacity at 298.15 K (cal/mol K): 42.662
Atomization energy at 0 K (kcal/mol): -2147.320737784
Atomization energy at 298.15 K (kcal/mol): -2160.5756103911
Atomization enthalpy at 298.15 K (kcal/mol): -2173.616502429
Atomization free energy at 298.15 K (kcal/mol): -1993.9092199911