Molecule SMILES: N=C1CC23CC2(CO3)O1
Rotational constants A, B, C (GHz): 3.64959, 1.47916, 1.4029
Dipole moment mu (Debye): 1.7277
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 953.2308
Zero-point vibrational energy (Hartree): 0.125124
Internal energy at 0 K (Hartree): -437.833969
Internal energy at 298.15 K (Hartree): -437.827116
Enthalpy at 298.15 K (Hartree): -437.826172
Free energy at 298.15 K (Hartree): -437.865215
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1592.8732381631
Atomization energy at 298.15 K (kcal/mol): -1602.7935279441
Atomization enthalpy at 298.15 K (kcal/mol): -1611.683447947
Atomization free energy at 298.15 K (kcal/mol): -1482.717798267