Molecule SMILES: C1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.87658, 3.32547, 2.90946
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 596.6758
Zero-point vibrational energy (Hartree): 0.15244
Internal energy at 0 K (Hartree): -309.733696
Internal energy at 298.15 K (Hartree): -309.728286
Enthalpy at 298.15 K (Hartree): -309.727342
Free energy at 298.15 K (Hartree): -309.76258
Heat capacity at 298.15 K (cal/mol K): 22.267
Atomization energy at 0 K (kcal/mol): -1622.584534295
Atomization energy at 298.15 K (kcal/mol): -1634.2988723071
Atomization enthalpy at 298.15 K (kcal/mol): -1643.783043333
Atomization free energy at 298.15 K (kcal/mol): -1509.7088428841