Molecule SMILES: O=C1OC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.81513, 1.49566, 1.1529
Dipole moment mu (Debye): 4.1609
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1052.9548
Zero-point vibrational energy (Hartree): 0.111707
Internal energy at 0 K (Hartree): -420.602247
Internal energy at 298.15 K (Hartree): -420.594587
Enthalpy at 298.15 K (Hartree): -420.593642
Free energy at 298.15 K (Hartree): -420.634532
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1596.412388923
Atomization energy at 298.15 K (kcal/mol): -1604.938353706
Atomization enthalpy at 298.15 K (kcal/mol): -1613.234650195
Atomization free energy at 298.15 K (kcal/mol): -1493.902518683