Molecule SMILES: CC1C2C3CC1CC2O3
Rotational constants A, B, C (GHz): 2.92603, 1.68782, 1.60203
Dipole moment mu (Debye): 1.8614
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 968.4289
Zero-point vibrational energy (Hartree): 0.186435
Internal energy at 0 K (Hartree): -387.100852
Internal energy at 298.15 K (Hartree): -387.093986
Enthalpy at 298.15 K (Hartree): -387.093042
Free energy at 298.15 K (Hartree): -387.131638
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -2044.939506889
Atomization energy at 298.15 K (kcal/mol): -2059.2956577911
Atomization enthalpy at 298.15 K (kcal/mol): -2071.150557819
Atomization free energy at 298.15 K (kcal/mol): -1901.6321390141