Molecule SMILES: O=C1C2CC1C2CC#C
Rotational constants A, B, C (GHz): 3.27124, 1.10671, 0.99236
Dipole moment mu (Debye): 2.8007
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1225.9013
Zero-point vibrational energy (Hartree): 0.135018
Internal energy at 0 K (Hartree): -384.621475
Internal energy at 298.15 K (Hartree): -384.613383
Enthalpy at 298.15 K (Hartree): -384.612439
Free energy at 298.15 K (Hartree): -384.654632
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1744.811364824
Atomization energy at 298.15 K (kcal/mol): -1754.843978716
Atomization enthalpy at 298.15 K (kcal/mol): -1764.326894724
Atomization free energy at 298.15 K (kcal/mol): -1629.7337443321