Molecule SMILES: CC1=CC23CC2(C1)OC3
Rotational constants A, B, C (GHz): 3.64031, 1.34537, 1.28032
Dipole moment mu (Debye): 1.8372
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1076.3464
Zero-point vibrational energy (Hartree): 0.159898
Internal energy at 0 K (Hartree): -385.846368
Internal energy at 298.15 K (Hartree): -385.838768
Enthalpy at 298.15 K (Hartree): -385.837824
Free energy at 298.15 K (Hartree): -385.878015
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1885.591126447
Atomization energy at 298.15 K (kcal/mol): -1897.7095802551
Atomization enthalpy at 298.15 K (kcal/mol): -1908.378488273
Atomization free energy at 298.15 K (kcal/mol): -1756.1950055931