Molecule SMILES: CC12OC3=NCC1C23N
Rotational constants A, B, C (GHz): 2.45439, 1.80837, 1.52369
Dipole moment mu (Debye): 3.3293
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 957.4524
Zero-point vibrational energy (Hartree): 0.134396
Internal energy at 0 K (Hartree): -417.868418
Internal energy at 298.15 K (Hartree): -417.860265
Enthalpy at 298.15 K (Hartree): -417.859321
Free energy at 298.15 K (Hartree): -417.900458
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1602.2193572091
Atomization energy at 298.15 K (kcal/mol): -1612.212438034
Atomization enthalpy at 298.15 K (kcal/mol): -1621.695354042
Atomization free energy at 298.15 K (kcal/mol): -1485.824595326