Molecule SMILES: CCC#CC(CC)OC
Rotational constants A, B, C (GHz): 2.72984, 0.71313, 0.59385
Dipole moment mu (Debye): 1.3652
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1987.1258
Zero-point vibrational energy (Hartree): 0.202598
Internal energy at 0 K (Hartree): -388.265058
Internal energy at 298.15 K (Hartree): -388.253343
Enthalpy at 298.15 K (Hartree): -388.252398
Free energy at 298.15 K (Hartree): -388.303942
Heat capacity at 298.15 K (cal/mol K): 40.384
Atomization energy at 0 K (kcal/mol): -2147.6376298291
Atomization energy at 298.15 K (kcal/mol): -2160.7280950781
Atomization enthalpy at 298.15 K (kcal/mol): -2173.768359607
Atomization free energy at 298.15 K (kcal/mol): -1996.0408680641