Molecule SMILES: O=CC#CC1OC2CC12
Rotational constants A, B, C (GHz): 4.79458, 0.7461, 0.72962
Dipole moment mu (Debye): 4.5411
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1534.7739
Zero-point vibrational energy (Hartree): 0.110787
Internal energy at 0 K (Hartree): -420.547296
Internal energy at 298.15 K (Hartree): -420.539014
Enthalpy at 298.15 K (Hartree): -420.53807
Free energy at 298.15 K (Hartree): -420.581779
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1561.9301418641
Atomization energy at 298.15 K (kcal/mol): -1570.0657960491
Atomization enthalpy at 298.15 K (kcal/mol): -1578.362720047
Atomization free energy at 298.15 K (kcal/mol): -1460.7995364061