Molecule SMILES: O=C(CCC#C)C1CO1
Rotational constants A, B, C (GHz): 3.30542, 0.81696, 0.6906
Dipole moment mu (Debye): 2.0042
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1583.7042
Zero-point vibrational energy (Hartree): 0.132488
Internal energy at 0 K (Hartree): -421.783907
Internal energy at 298.15 K (Hartree): -421.774398
Enthalpy at 298.15 K (Hartree): -421.773454
Free energy at 298.15 K (Hartree): -421.819614
Heat capacity at 298.15 K (cal/mol K): 33.455
Atomization energy at 0 K (kcal/mol): -1710.0630539491
Atomization energy at 298.15 K (kcal/mol): -1719.2058600791
Atomization enthalpy at 298.15 K (kcal/mol): -1728.688776087
Atomization free energy at 298.15 K (kcal/mol): -1596.3295577351