Molecule SMILES: N=C1OCOC2CCC12
Rotational constants A, B, C (GHz): 2.32392, 2.02298, 1.22722
Dipole moment mu (Debye): 2.3192
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1014.8981
Zero-point vibrational energy (Hartree): 0.150149
Internal energy at 0 K (Hartree): -439.085666
Internal energy at 298.15 K (Hartree): -439.078301
Enthalpy at 298.15 K (Hartree): -439.077357
Free energy at 298.15 K (Hartree): -439.11788
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1750.472751022
Atomization energy at 298.15 K (kcal/mol): -1761.8488616831
Atomization enthalpy at 298.15 K (kcal/mol): -1771.924773696
Atomization free energy at 298.15 K (kcal/mol): -1627.553778066