Molecule SMILES: CCC(C)(C)C#CCO
Rotational constants A, B, C (GHz): 3.22315, 0.66171, 0.64857
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1900.7911
Zero-point vibrational energy (Hartree): 0.202011
Internal energy at 0 K (Hartree): -388.263928
Internal energy at 298.15 K (Hartree): -388.25204
Enthalpy at 298.15 K (Hartree): -388.251096
Free energy at 298.15 K (Hartree): -388.303481
Heat capacity at 298.15 K (cal/mol K): 41.918
Atomization energy at 0 K (kcal/mol): -2146.9285446591
Atomization energy at 298.15 K (kcal/mol): -2159.9104508511
Atomization enthalpy at 298.15 K (kcal/mol): -2172.951342889
Atomization free energy at 298.15 K (kcal/mol): -1995.751586415