Molecule SMILES: CCC1OC1(C)CC#C
Rotational constants A, B, C (GHz): 4.41457, 0.79386, 0.75521
Dipole moment mu (Debye): 1.9744
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1597.4073
Zero-point vibrational energy (Hartree): 0.178605
Internal energy at 0 K (Hartree): -387.050343
Internal energy at 298.15 K (Hartree): -387.039772
Enthalpy at 298.15 K (Hartree): -387.038828
Free energy at 298.15 K (Hartree): -387.086266
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -2013.244654808
Atomization energy at 298.15 K (kcal/mol): -2025.2758848651
Atomization enthalpy at 298.15 K (kcal/mol): -2037.130784893
Atomization free energy at 298.15 K (kcal/mol): -1873.160800666