Molecule SMILES: CCCCC#CC(C)O
Rotational constants A, B, C (GHz): 5.01425, 0.44491, 0.4268
Dipole moment mu (Debye): 1.8802
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 2653.7216
Zero-point vibrational energy (Hartree): 0.202892
Internal energy at 0 K (Hartree): -388.27392
Internal energy at 298.15 K (Hartree): -388.262201
Enthalpy at 298.15 K (Hartree): -388.261257
Free energy at 298.15 K (Hartree): -388.312834
Heat capacity at 298.15 K (cal/mol K): 40.827
Atomization energy at 0 K (kcal/mol): -2153.198614587
Atomization energy at 298.15 K (kcal/mol): -2166.2865698001
Atomization enthalpy at 298.15 K (kcal/mol): -2179.327461838
Atomization free energy at 298.15 K (kcal/mol): -2001.6206780921