Molecule SMILES: ON=C1C2C3N2CC13O
Rotational constants A, B, C (GHz): 3.13969, 1.62355, 1.2784
Dipole moment mu (Debye): 1.4764
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 961.453
Zero-point vibrational energy (Hartree): 0.112024
Internal energy at 0 K (Hartree): -453.821499
Internal energy at 298.15 K (Hartree): -453.814115
Enthalpy at 298.15 K (Hartree): -453.813171
Free energy at 298.15 K (Hartree): -453.853007
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1436.444029589
Atomization energy at 298.15 K (kcal/mol): -1445.141931838
Atomization enthalpy at 298.15 K (kcal/mol): -1453.438855836
Atomization free energy at 298.15 K (kcal/mol): -1332.830371018