Molecule SMILES: O=C1COCC1C#C
Rotational constants A, B, C (GHz): 2.85938, 2.05894, 1.45921
Dipole moment mu (Debye): 1.6546
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 861.2785
Zero-point vibrational energy (Hartree): 0.106092
Internal energy at 0 K (Hartree): -382.517429
Internal energy at 298.15 K (Hartree): -382.510062
Enthalpy at 298.15 K (Hartree): -382.509118
Free energy at 298.15 K (Hartree): -382.549428
Heat capacity at 298.15 K (cal/mol K): 26.848
Atomization energy at 0 K (kcal/mol): -1447.036381509
Atomization energy at 298.15 K (kcal/mol): -1454.8570261761
Atomization enthalpy at 298.15 K (kcal/mol): -1462.561581678
Atomization free energy at 298.15 K (kcal/mol): -1353.4741621