Molecule SMILES: CC1OC2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.42434, 2.0517, 1.41125
Dipole moment mu (Debye): 3.1722
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 943.2129
Zero-point vibrational energy (Hartree): 0.136438
Internal energy at 0 K (Hartree): -421.820955
Internal energy at 298.15 K (Hartree): -421.813753
Enthalpy at 298.15 K (Hartree): -421.812809
Free energy at 298.15 K (Hartree): -421.852518
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1733.3110073811
Atomization energy at 298.15 K (kcal/mol): -1743.9014767741
Atomization enthalpy at 298.15 K (kcal/mol): -1753.384392782
Atomization free energy at 298.15 K (kcal/mol): -1616.977113871