Molecule SMILES: O=C1CC23CC2(CO3)O1
Rotational constants A, B, C (GHz): 3.64791, 1.48252, 1.41152
Dipole moment mu (Debye): 2.4269
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 931.4439
Zero-point vibrational energy (Hartree): 0.113015
Internal energy at 0 K (Hartree): -457.737264
Internal energy at 298.15 K (Hartree): -457.730604
Enthalpy at 298.15 K (Hartree): -457.72966
Free energy at 298.15 K (Hartree): -457.768283
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1544.4609188131
Atomization energy at 298.15 K (kcal/mol): -1553.6137650871
Atomization enthalpy at 298.15 K (kcal/mol): -1561.9106890851
Atomization free energy at 298.15 K (kcal/mol): -1440.9005985071