Molecule SMILES: O=C(C#C)C1OCC=C1
Rotational constants A, B, C (GHz): 3.6493, 1.17583, 1.00411
Dipole moment mu (Debye): 3.5225
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1165.334
Zero-point vibrational energy (Hartree): 0.110741
Internal energy at 0 K (Hartree): -420.595757
Internal energy at 298.15 K (Hartree): -420.58741
Enthalpy at 298.15 K (Hartree): -420.586466
Free energy at 298.15 K (Hartree): -420.629735
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1592.339855513
Atomization energy at 298.15 K (kcal/mol): -1600.434721613
Atomization enthalpy at 298.15 K (kcal/mol): -1608.731645611
Atomization free energy at 298.15 K (kcal/mol): -1490.8923580101