Molecule SMILES: OC12C3C1C1NC3C21O
Rotational constants A, B, C (GHz): 2.74681, 1.9719, 1.5015
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 887.4345
Zero-point vibrational energy (Hartree): 0.12475
Internal energy at 0 K (Hartree): -437.784539
Internal energy at 298.15 K (Hartree): -437.777537
Enthalpy at 298.15 K (Hartree): -437.776593
Free energy at 298.15 K (Hartree): -437.815421
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1561.855468293
Atomization energy at 298.15 K (kcal/mol): -1571.6822592331
Atomization enthalpy at 298.15 K (kcal/mol): -1580.572179236
Atomization free energy at 298.15 K (kcal/mol): -1451.4716151211