Molecule SMILES: N=C1OC2C3C4NC13C24
Rotational constants A, B, C (GHz): 3.49825, 1.94045, 1.47795
Dipole moment mu (Debye): 3.5099
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 856.3391
Zero-point vibrational energy (Hartree): 0.115233
Internal energy at 0 K (Hartree): -416.689256
Internal energy at 298.15 K (Hartree): -416.683428
Enthalpy at 298.15 K (Hartree): -416.682484
Free energy at 298.15 K (Hartree): -416.719258
Heat capacity at 298.15 K (cal/mol K): 24.587
Atomization energy at 0 K (kcal/mol): -1490.136209665
Atomization energy at 298.15 K (kcal/mol): -1499.811143427
Atomization enthalpy at 298.15 K (kcal/mol): -1508.108067425
Atomization free energy at 298.15 K (kcal/mol): -1385.833546212