Molecule SMILES: CC#CC12CC1CO2
Rotational constants A, B, C (GHz): 5.70456, 1.11452, 1.03032
Dipole moment mu (Debye): 1.8227
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1179.2062
Zero-point vibrational energy (Hartree): 0.129139
Internal energy at 0 K (Hartree): -346.535435
Internal energy at 298.15 K (Hartree): -346.527391
Enthalpy at 298.15 K (Hartree): -346.526447
Free energy at 298.15 K (Hartree): -346.569475
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1594.6685414121
Atomization energy at 298.15 K (kcal/mol): -1603.8420954831
Atomization enthalpy at 298.15 K (kcal/mol): -1612.732642995
Atomization free energy at 298.15 K (kcal/mol): -1489.2721297721