Molecule SMILES: O=C1CCC2OC12C#C
Rotational constants A, B, C (GHz): 2.73427, 1.61958, 1.15728
Dipole moment mu (Debye): 2.9697
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1038.9491
Zero-point vibrational energy (Hartree): 0.111265
Internal energy at 0 K (Hartree): -420.600175
Internal energy at 298.15 K (Hartree): -420.592357
Enthalpy at 298.15 K (Hartree): -420.591413
Free energy at 298.15 K (Hartree): -420.632572
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1595.112190275
Atomization energy at 298.15 K (kcal/mol): -1603.539008636
Atomization enthalpy at 298.15 K (kcal/mol): -1611.835932634
Atomization free energy at 298.15 K (kcal/mol): -1492.6726010431