Molecule SMILES: CC12CC3C4C3C1C4O2
Rotational constants A, B, C (GHz): 3.19468, 1.89128, 1.64778
Dipole moment mu (Debye): 1.7238
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 898.6868
Zero-point vibrational energy (Hartree): 0.161275
Internal energy at 0 K (Hartree): -385.85636
Internal energy at 298.15 K (Hartree): -385.849741
Enthalpy at 298.15 K (Hartree): -385.848797
Free energy at 298.15 K (Hartree): -385.886802
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1891.8611963751
Atomization energy at 298.15 K (kcal/mol): -1904.5952365121
Atomization enthalpy at 298.15 K (kcal/mol): -1915.26414453
Atomization free energy at 298.15 K (kcal/mol): -1761.7089271761