Molecule SMILES: C1C2C3CC1COCC23
Rotational constants A, B, C (GHz): 2.40418, 2.03243, 1.61327
Dipole moment mu (Debye): 1.2265
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 948.0152
Zero-point vibrational energy (Hartree): 0.18754
Internal energy at 0 K (Hartree): -387.096328
Internal energy at 298.15 K (Hartree): -387.089551
Enthalpy at 298.15 K (Hartree): -387.088607
Free energy at 298.15 K (Hartree): -387.127061
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -2042.1006561731
Atomization energy at 298.15 K (kcal/mol): -2056.5126553761
Atomization enthalpy at 298.15 K (kcal/mol): -2068.367555404
Atomization free energy at 298.15 K (kcal/mol): -1898.7600303211