Molecule SMILES: O=C1OC23CCC12CC3
Rotational constants A, B, C (GHz): 2.54496, 1.80012, 1.59197
Dipole moment mu (Debye): 4.2629
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 928.6777
Zero-point vibrational energy (Hartree): 0.136661
Internal energy at 0 K (Hartree): -421.796788
Internal energy at 298.15 K (Hartree): -421.789607
Enthalpy at 298.15 K (Hartree): -421.788663
Free energy at 298.15 K (Hartree): -421.828296
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1718.145997378
Atomization energy at 298.15 K (kcal/mol): -1728.74964446
Atomization enthalpy at 298.15 K (kcal/mol): -1738.232560468
Atomization free energy at 298.15 K (kcal/mol): -1601.7775908731