Molecule SMILES: CC(C)CC#CCCO
Rotational constants A, B, C (GHz): 5.0242, 0.46752, 0.45175
Dipole moment mu (Debye): 1.4951
Isotropic polarizability alpha (Bohr^3): 92.32
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 2498.4595
Zero-point vibrational energy (Hartree): 0.202845
Internal energy at 0 K (Hartree): -388.272625
Internal energy at 298.15 K (Hartree): -388.260907
Enthalpy at 298.15 K (Hartree): -388.259963
Free energy at 298.15 K (Hartree): -388.312763
Heat capacity at 298.15 K (cal/mol K): 40.757
Atomization energy at 0 K (kcal/mol): -2152.3859904321
Atomization energy at 298.15 K (kcal/mol): -2165.4745731541
Atomization enthalpy at 298.15 K (kcal/mol): -2178.515465192
Atomization free energy at 298.15 K (kcal/mol): -2001.5761249531