Molecule SMILES: C1OC2CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.50668, 1.98421, 1.49024
Dipole moment mu (Debye): 1.3855
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 949.5075
Zero-point vibrational energy (Hartree): 0.163569
Internal energy at 0 K (Hartree): -385.902651
Internal energy at 298.15 K (Hartree): -385.895741
Enthalpy at 298.15 K (Hartree): -385.894797
Free energy at 298.15 K (Hartree): -385.933788
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1920.909215494
Atomization energy at 298.15 K (kcal/mol): -1933.460650512
Atomization enthalpy at 298.15 K (kcal/mol): -1944.12955853
Atomization free energy at 298.15 K (kcal/mol): -1791.19306505