Molecule SMILES: COC(C)C(C)CC#C
Rotational constants A, B, C (GHz): 3.57019, 0.80016, 0.68904
Dipole moment mu (Debye): 1.506
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1685.0017
Zero-point vibrational energy (Hartree): 0.201573
Internal energy at 0 K (Hartree): -388.25485
Internal energy at 298.15 K (Hartree): -388.243393
Enthalpy at 298.15 K (Hartree): -388.242449
Free energy at 298.15 K (Hartree): -388.291816
Heat capacity at 298.15 K (cal/mol K): 41.216
Atomization energy at 0 K (kcal/mol): -2141.232017957
Atomization energy at 298.15 K (kcal/mol): -2154.4843805281
Atomization enthalpy at 298.15 K (kcal/mol): -2167.525272566
Atomization free energy at 298.15 K (kcal/mol): -1988.43169393