Molecule SMILES: CC1(C=CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.20343, 1.56234, 1.36778
Dipole moment mu (Debye): 2.5044
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1054.7776
Zero-point vibrational energy (Hartree): 0.133676
Internal energy at 0 K (Hartree): -384.68625
Internal energy at 298.15 K (Hartree): -384.677416
Enthalpy at 298.15 K (Hartree): -384.676471
Free energy at 298.15 K (Hartree): -384.719844
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1785.458260299
Atomization energy at 298.15 K (kcal/mol): -1795.0252625131
Atomization enthalpy at 298.15 K (kcal/mol): -1804.507551012
Atomization free energy at 298.15 K (kcal/mol): -1670.6548612401