Molecule SMILES: COC12CC3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.7583, 1.57546, 1.20433
Dipole moment mu (Debye): 3.8923
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1051.3293
Zero-point vibrational energy (Hartree): 0.135188
Internal energy at 0 K (Hartree): -421.760157
Internal energy at 298.15 K (Hartree): -421.752411
Enthalpy at 298.15 K (Hartree): -421.751467
Free energy at 298.15 K (Hartree): -421.792708
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1695.1597151991
Atomization energy at 298.15 K (kcal/mol): -1705.408819696
Atomization enthalpy at 298.15 K (kcal/mol): -1714.891735704
Atomization free energy at 298.15 K (kcal/mol): -1579.445800581