Molecule SMILES: CC1C2C3OC2(C=O)C13
Rotational constants A, B, C (GHz): 3.93346, 1.22751, 1.0621
Dipole moment mu (Debye): 4.5334
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1141.6309
Zero-point vibrational energy (Hartree): 0.133964
Internal energy at 0 K (Hartree): -421.736297
Internal energy at 298.15 K (Hartree): -421.728448
Enthalpy at 298.15 K (Hartree): -421.727504
Free energy at 298.15 K (Hartree): -421.768752
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1680.187350459
Atomization energy at 298.15 K (kcal/mol): -1690.371821529
Atomization enthalpy at 298.15 K (kcal/mol): -1699.8547375371
Atomization free energy at 298.15 K (kcal/mol): -1564.413194977