Molecule SMILES: CCC1OC1CC#C
Rotational constants A, B, C (GHz): 6.15152, 0.91835, 0.88702
Dipole moment mu (Debye): 2.0208
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1344.3132
Zero-point vibrational energy (Hartree): 0.151094
Internal energy at 0 K (Hartree): -347.753903
Internal energy at 298.15 K (Hartree): -347.744817
Enthalpy at 298.15 K (Hartree): -347.743873
Free energy at 298.15 K (Hartree): -347.78837
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1731.41655771
Atomization energy at 298.15 K (kcal/mol): -1741.7133528911
Atomization enthalpy at 298.15 K (kcal/mol): -1751.789892413
Atomization free energy at 298.15 K (kcal/mol): -1612.917130641