Molecule SMILES: CC12CCC1O2
Rotational constants A, B, C (GHz): 6.49682, 3.64898, 2.93229
Dipole moment mu (Debye): 1.8535
Isotropic polarizability alpha (Bohr^3): 53.26
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 508.8551
Zero-point vibrational energy (Hartree): 0.119394
Internal energy at 0 K (Hartree): -270.401391
Internal energy at 298.15 K (Hartree): -270.39568
Enthalpy at 298.15 K (Hartree): -270.394736
Free energy at 298.15 K (Hartree): -270.430118
Heat capacity at 298.15 K (cal/mol K): 21.539
Atomization energy at 0 K (kcal/mol): -1318.250826912
Atomization energy at 298.15 K (kcal/mol): -1327.1099989741
Atomization enthalpy at 298.15 K (kcal/mol): -1334.815809494
Atomization free energy at 298.15 K (kcal/mol): -1227.774696765