Molecule SMILES: COC1C2CC=CC12O
Rotational constants A, B, C (GHz): 2.13578, 1.66883, 1.33121
Dipole moment mu (Debye): 1.0041
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1071.1004
Zero-point vibrational energy (Hartree): 0.158569
Internal energy at 0 K (Hartree): -423.003082
Internal energy at 298.15 K (Hartree): -422.994513
Enthalpy at 298.15 K (Hartree): -422.993568
Free energy at 298.15 K (Hartree): -423.036027
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1847.2547191101
Atomization energy at 298.15 K (kcal/mol): -1858.7644891881
Atomization enthalpy at 298.15 K (kcal/mol): -1869.432769697
Atomization free energy at 298.15 K (kcal/mol): -1718.4170812661