Molecule SMILES: C1OC2C3NC12C=C3
Rotational constants A, B, C (GHz): 4.10917, 2.3593, 2.20287
Dipole moment mu (Debye): 1.5719
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 684.5857
Zero-point vibrational energy (Hartree): 0.120032
Internal energy at 0 K (Hartree): -362.49713
Internal energy at 298.15 K (Hartree): -362.491491
Enthalpy at 298.15 K (Hartree): -362.490546
Free energy at 298.15 K (Hartree): -362.526378
Heat capacity at 298.15 K (cal/mol K): 23.918
Atomization energy at 0 K (kcal/mol): -1422.0276378231
Atomization energy at 298.15 K (kcal/mol): -1431.821170786
Atomization enthalpy at 298.15 K (kcal/mol): -1440.118094784
Atomization free energy at 298.15 K (kcal/mol): -1320.001577022