Molecule SMILES: COC1C2CC=CC12C
Rotational constants A, B, C (GHz): 2.0873, 1.66702, 1.31977
Dipole moment mu (Debye): 0.9262
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1117.6688
Zero-point vibrational energy (Hartree): 0.182002
Internal energy at 0 K (Hartree): -387.079687
Internal energy at 298.15 K (Hartree): -387.070705
Enthalpy at 298.15 K (Hartree): -387.069761
Free energy at 298.15 K (Hartree): -387.113038
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -2031.658278904
Atomization energy at 298.15 K (kcal/mol): -2044.6866207621
Atomization enthalpy at 298.15 K (kcal/mol): -2056.54152079
Atomization free energy at 298.15 K (kcal/mol): -1889.960471614