Molecule SMILES: COCC1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.93283, 1.06075, 0.94213
Dipole moment mu (Debye): 2.757
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1337.9319
Zero-point vibrational energy (Hartree): 0.170061
Internal energy at 0 K (Hartree): -440.210903
Internal energy at 298.15 K (Hartree): -440.201596
Enthalpy at 298.15 K (Hartree): -440.200651
Free energy at 298.15 K (Hartree): -440.245743
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1828.717475741
Atomization energy at 298.15 K (kcal/mol): -1840.6520694121
Atomization enthalpy at 298.15 K (kcal/mol): -1851.913345926
Atomization free energy at 298.15 K (kcal/mol): -1694.075379647