Molecule SMILES: C1CC1(CO)OC=O
Rotational constants A, B, C (GHz): 2.77015, 1.74182, 1.25324
Dipole moment mu (Debye): 3.4346
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 977.8848
Zero-point vibrational energy (Hartree): 0.128337
Internal energy at 0 K (Hartree): -420.875613
Internal energy at 298.15 K (Hartree): -420.867143
Enthalpy at 298.15 K (Hartree): -420.866198
Free energy at 298.15 K (Hartree): -420.908865
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1534.7815924881
Atomization energy at 298.15 K (kcal/mol): -1543.6865727071
Atomization enthalpy at 298.15 K (kcal/mol): -1552.57649271
Atomization free energy at 298.15 K (kcal/mol): -1428.3786564121