Molecule SMILES: C1C2C=CC3CCC12O3
Rotational constants A, B, C (GHz): 2.47118, 2.25871, 1.5927
Dipole moment mu (Debye): 1.4103
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 908.1438
Zero-point vibrational energy (Hartree): 0.162501
Internal energy at 0 K (Hartree): -385.872682
Internal energy at 298.15 K (Hartree): -385.866074
Enthalpy at 298.15 K (Hartree): -385.86513
Free energy at 298.15 K (Hartree): -385.90316
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1902.1033982731
Atomization energy at 298.15 K (kcal/mol): -1914.8443410091
Atomization enthalpy at 298.15 K (kcal/mol): -1925.513249027
Atomization free energy at 298.15 K (kcal/mol): -1771.9737193981