Molecule SMILES: CC(C)CCOCC#C
Rotational constants A, B, C (GHz): 5.4512, 0.51038, 0.48256
Dipole moment mu (Debye): 1.3067
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 2308.691
Zero-point vibrational energy (Hartree): 0.201759
Internal energy at 0 K (Hartree): -388.251084
Internal energy at 298.15 K (Hartree): -388.239631
Enthalpy at 298.15 K (Hartree): -388.238686
Free energy at 298.15 K (Hartree): -388.288988
Heat capacity at 298.15 K (cal/mol K): 40.386
Atomization energy at 0 K (kcal/mol): -2138.868819063
Atomization energy at 298.15 K (kcal/mol): -2152.12369167
Atomization enthalpy at 298.15 K (kcal/mol): -2165.163956199
Atomization free energy at 298.15 K (kcal/mol): -1986.6570984781