Molecule SMILES: O=CC#CC1CC=CC1
Rotational constants A, B, C (GHz): 5.81591, 0.66068, 0.61419
Dipole moment mu (Debye): 3.999
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1748.513
Zero-point vibrational energy (Hartree): 0.135465
Internal energy at 0 K (Hartree): -384.68087
Internal energy at 298.15 K (Hartree): -384.672016
Enthalpy at 298.15 K (Hartree): -384.671072
Free energy at 298.15 K (Hartree): -384.719013
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1782.0822618791
Atomization energy at 298.15 K (kcal/mol): -1791.636713913
Atomization enthalpy at 298.15 K (kcal/mol): -1801.119629921
Atomization free energy at 298.15 K (kcal/mol): -1670.1334012611