Molecule SMILES: OC1CC1(O)CC#C
Rotational constants A, B, C (GHz): 5.11848, 1.20286, 1.14254
Dipole moment mu (Debye): 2.1095
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1056.562
Zero-point vibrational energy (Hartree): 0.127319
Internal energy at 0 K (Hartree): -383.681333
Internal energy at 298.15 K (Hartree): -383.672671
Enthalpy at 298.15 K (Hartree): -383.671726
Free energy at 298.15 K (Hartree): -383.71429
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1549.544996731
Atomization energy at 298.15 K (kcal/mol): -1558.330122731
Atomization enthalpy at 298.15 K (kcal/mol): -1567.220042734
Atomization free energy at 298.15 K (kcal/mol): -1443.2129691721