Molecule SMILES: CC12CC1OC(CO)=N2
Rotational constants A, B, C (GHz): 3.33301, 1.21421, 1.00253
Dipole moment mu (Debye): 2.9633
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1213.4885
Zero-point vibrational energy (Hartree): 0.146965
Internal energy at 0 K (Hartree): -439.086669
Internal energy at 298.15 K (Hartree): -439.078064
Enthalpy at 298.15 K (Hartree): -439.077119
Free energy at 298.15 K (Hartree): -439.119962
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1751.1021425491
Atomization energy at 298.15 K (kcal/mol): -1761.70014205
Atomization enthalpy at 298.15 K (kcal/mol): -1771.775426554
Atomization free energy at 298.15 K (kcal/mol): -1628.860251804