Molecule SMILES: CC(C)C(O)CCC#C
Rotational constants A, B, C (GHz): 3.70565, 0.67677, 0.63859
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1847.0458
Zero-point vibrational energy (Hartree): 0.202132
Internal energy at 0 K (Hartree): -388.266275
Internal energy at 298.15 K (Hartree): -388.254896
Enthalpy at 298.15 K (Hartree): -388.253952
Free energy at 298.15 K (Hartree): -388.303121
Heat capacity at 298.15 K (cal/mol K): 41.496
Atomization energy at 0 K (kcal/mol): -2148.4013082821
Atomization energy at 298.15 K (kcal/mol): -2161.702616555
Atomization enthalpy at 298.15 K (kcal/mol): -2174.743508593
Atomization free energy at 298.15 K (kcal/mol): -1995.525683175