Molecule SMILES: CC12CC1OC(=N)CO2
Rotational constants A, B, C (GHz): 3.41679, 1.36631, 1.16327
Dipole moment mu (Debye): 2.9606
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1095.6109
Zero-point vibrational energy (Hartree): 0.147723
Internal energy at 0 K (Hartree): -439.072722
Internal energy at 298.15 K (Hartree): -439.06469
Enthalpy at 298.15 K (Hartree): -439.063746
Free energy at 298.15 K (Hartree): -439.105138
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1742.3502745261
Atomization energy at 298.15 K (kcal/mol): -1753.307836684
Atomization enthalpy at 298.15 K (kcal/mol): -1763.383748697
Atomization free energy at 298.15 K (kcal/mol): -1619.558058388