Molecule SMILES: O=C1CCC2(OC12)C#C
Rotational constants A, B, C (GHz): 3.80343, 1.19168, 1.07505
Dipole moment mu (Debye): 2.8011
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1114.5056
Zero-point vibrational energy (Hartree): 0.111299
Internal energy at 0 K (Hartree): -420.600181
Internal energy at 298.15 K (Hartree): -420.592409
Enthalpy at 298.15 K (Hartree): -420.591464
Free energy at 298.15 K (Hartree): -420.632535
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1595.1159553291
Atomization energy at 298.15 K (kcal/mol): -1603.571639104
Atomization enthalpy at 298.15 K (kcal/mol): -1611.867935593
Atomization free energy at 298.15 K (kcal/mol): -1492.64938321