Molecule SMILES: N=C1OC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.69332, 1.4714, 1.45353
Dipole moment mu (Debye): 1.966
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 937.9344
Zero-point vibrational energy (Hartree): 0.125524
Internal energy at 0 K (Hartree): -437.76866
Internal energy at 298.15 K (Hartree): -437.762113
Enthalpy at 298.15 K (Hartree): -437.761169
Free energy at 298.15 K (Hartree): -437.799419
Heat capacity at 298.15 K (cal/mol K): 26.839
Atomization energy at 0 K (kcal/mol): -1551.8912528821
Atomization energy at 298.15 K (kcal/mol): -1562.0035604171
Atomization enthalpy at 298.15 K (kcal/mol): -1570.89348042
Atomization free energy at 298.15 K (kcal/mol): -1441.430216103