Molecule SMILES: CC(C)(C)C(C)(O)C#C
Rotational constants A, B, C (GHz): 1.99704, 1.43033, 1.27149
Dipole moment mu (Debye): 1.1218
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1200.7497
Zero-point vibrational energy (Hartree): 0.200655
Internal energy at 0 K (Hartree): -388.265154
Internal energy at 298.15 K (Hartree): -388.253825
Enthalpy at 298.15 K (Hartree): -388.252881
Free energy at 298.15 K (Hartree): -388.300084
Heat capacity at 298.15 K (cal/mol K): 43.651
Atomization energy at 0 K (kcal/mol): -2147.6978706931
Atomization energy at 298.15 K (kcal/mol): -2161.0305544161
Atomization enthalpy at 298.15 K (kcal/mol): -2174.071446454
Atomization free energy at 298.15 K (kcal/mol): -1993.6199383421