Molecule SMILES: C1C(CO1)c2nnon2
Rotational constants A, B, C (GHz): 5.11805, 1.02068, 0.9485
Dipole moment mu (Debye): 1.632
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1183.3856
Zero-point vibrational energy (Hartree): 0.101121
Internal energy at 0 K (Hartree): -469.919337
Internal energy at 298.15 K (Hartree): -469.912027
Enthalpy at 298.15 K (Hartree): -469.911083
Free energy at 298.15 K (Hartree): -469.953724
Heat capacity at 298.15 K (cal/mol K): 25.286
Atomization energy at 0 K (kcal/mol): -1349.234083787
Atomization energy at 298.15 K (kcal/mol): -1357.089241449
Atomization enthalpy at 298.15 K (kcal/mol): -1364.793169442
Atomization free energy at 298.15 K (kcal/mol): -1253.804397594