Molecule SMILES: C1CC2CC(C1)OCO2
Rotational constants A, B, C (GHz): 2.20997, 1.96037, 1.58874
Dipole moment mu (Debye): 1.9631
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 975.0136
Zero-point vibrational energy (Hartree): 0.187495
Internal energy at 0 K (Hartree): -424.242567
Internal energy at 298.15 K (Hartree): -424.235414
Enthalpy at 298.15 K (Hartree): -424.23447
Free energy at 298.15 K (Hartree): -424.273813
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1997.1910920611
Atomization energy at 298.15 K (kcal/mol): -2011.3665203711
Atomization enthalpy at 298.15 K (kcal/mol): -2023.221420399
Atomization free energy at 298.15 K (kcal/mol): -1853.9163546541