Molecule SMILES: O=C1CC=C2CC=CC12
Rotational constants A, B, C (GHz): 3.05372, 1.62998, 1.12691
Dipole moment mu (Debye): 2.709
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1053.0977
Zero-point vibrational energy (Hartree): 0.137379
Internal energy at 0 K (Hartree): -384.725475
Internal energy at 298.15 K (Hartree): -384.718389
Enthalpy at 298.15 K (Hartree): -384.717444
Free energy at 298.15 K (Hartree): -384.757068
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1810.0723008241
Atomization energy at 298.15 K (kcal/mol): -1820.73618877
Atomization enthalpy at 298.15 K (kcal/mol): -1830.218477269
Atomization free energy at 298.15 K (kcal/mol): -1694.0132562561