Molecule SMILES: O=CC#CC1CC2CC12
Rotational constants A, B, C (GHz): 4.28891, 0.77403, 0.72631
Dipole moment mu (Debye): 4.0001
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1556.5562
Zero-point vibrational energy (Hartree): 0.135242
Internal energy at 0 K (Hartree): -384.636303
Internal energy at 298.15 K (Hartree): -384.627702
Enthalpy at 298.15 K (Hartree): -384.626758
Free energy at 298.15 K (Hartree): -384.671975
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1754.116068276
Atomization energy at 298.15 K (kcal/mol): -1763.829280087
Atomization enthalpy at 298.15 K (kcal/mol): -1773.312196095
Atomization free energy at 298.15 K (kcal/mol): -1640.616632919