Molecule SMILES: CC1CC(OC=O)C1O
Rotational constants A, B, C (GHz): 2.71086, 1.09008, 1.01827
Dipole moment mu (Debye): 3.5587
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1270.0667
Zero-point vibrational energy (Hartree): 0.157492
Internal energy at 0 K (Hartree): -460.173946
Internal energy at 298.15 K (Hartree): -460.164486
Enthalpy at 298.15 K (Hartree): -460.163541
Free energy at 298.15 K (Hartree): -460.209542
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1817.7975641231
Atomization energy at 298.15 K (kcal/mol): -1828.747596173
Atomization enthalpy at 298.15 K (kcal/mol): -1839.4158766821
Atomization free energy at 298.15 K (kcal/mol): -1690.367428966