Molecule SMILES: CC(C)C(O)C(C)C#C
Rotational constants A, B, C (GHz): 2.64482, 1.00373, 0.86799
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1469.509
Zero-point vibrational energy (Hartree): 0.201656
Internal energy at 0 K (Hartree): -388.263062
Internal energy at 298.15 K (Hartree): -388.251544
Enthalpy at 298.15 K (Hartree): -388.250599
Free energy at 298.15 K (Hartree): -388.299489
Heat capacity at 298.15 K (cal/mol K): 42.296
Atomization energy at 0 K (kcal/mol): -2146.385121865
Atomization energy at 298.15 K (kcal/mol): -2159.5992063871
Atomization enthalpy at 298.15 K (kcal/mol): -2172.639470916
Atomization free energy at 298.15 K (kcal/mol): -1993.246570487