Molecule SMILES: N=C1OCOCC2CC12
Rotational constants A, B, C (GHz): 2.45706, 1.79194, 1.22202
Dipole moment mu (Debye): 2.3221
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1033.0099
Zero-point vibrational energy (Hartree): 0.150189
Internal energy at 0 K (Hartree): -439.079351
Internal energy at 298.15 K (Hartree): -439.07185
Enthalpy at 298.15 K (Hartree): -439.070906
Free energy at 298.15 K (Hartree): -439.111493
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1746.510031687
Atomization energy at 298.15 K (kcal/mol): -1757.800801124
Atomization enthalpy at 298.15 K (kcal/mol): -1767.876713137
Atomization free energy at 298.15 K (kcal/mol): -1623.545878083