Molecule SMILES: CC1C2OC3C=CC2C13
Rotational constants A, B, C (GHz): 3.79787, 1.6146, 1.49548
Dipole moment mu (Debye): 1.3463
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 949.9619
Zero-point vibrational energy (Hartree): 0.161794
Internal energy at 0 K (Hartree): -385.871933
Internal energy at 298.15 K (Hartree): -385.865193
Enthalpy at 298.15 K (Hartree): -385.864249
Free energy at 298.15 K (Hartree): -385.902604
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1901.6333940321
Atomization energy at 298.15 K (kcal/mol): -1914.29150558
Atomization enthalpy at 298.15 K (kcal/mol): -1924.960413598
Atomization free energy at 298.15 K (kcal/mol): -1771.624824394