Molecule SMILES: CC12C3OC1CC(=O)C23
Rotational constants A, B, C (GHz): 2.77648, 1.59167, 1.41416
Dipole moment mu (Debye): 3.7064
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 985.6478
Zero-point vibrational energy (Hartree): 0.136009
Internal energy at 0 K (Hartree): -421.818281
Internal energy at 298.15 K (Hartree): -421.810916
Enthalpy at 298.15 K (Hartree): -421.809972
Free energy at 298.15 K (Hartree): -421.849962
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1731.6330483151
Atomization energy at 298.15 K (kcal/mol): -1742.1212337411
Atomization enthalpy at 298.15 K (kcal/mol): -1751.604149749
Atomization free energy at 298.15 K (kcal/mol): -1615.373200867