Molecule SMILES: CCC12CC(O)(C1)C2C
Rotational constants A, B, C (GHz): 2.65623, 1.23361, 1.00578
Dipole moment mu (Debye): 1.2589
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1306.8761
Zero-point vibrational energy (Hartree): 0.204557
Internal energy at 0 K (Hartree): -388.255465
Internal energy at 298.15 K (Hartree): -388.245695
Enthalpy at 298.15 K (Hartree): -388.24475
Free energy at 298.15 K (Hartree): -388.289655
Heat capacity at 298.15 K (cal/mol K): 37.676
Atomization energy at 0 K (kcal/mol): -2141.6179359921
Atomization energy at 298.15 K (kcal/mol): -2155.9289062461
Atomization enthalpy at 298.15 K (kcal/mol): -2168.969170775
Atomization free energy at 298.15 K (kcal/mol): -1987.075646981