Molecule SMILES: c1[nH]c2c(n1)ocn2
Rotational constants A, B, C (GHz): 5.57876, 2.35948, 1.65817
Dipole moment mu (Debye): 2.5917
Isotropic polarizability alpha (Bohr^3): 56.85
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 683.9873
Zero-point vibrational energy (Hartree): 0.076557
Internal energy at 0 K (Hartree): -393.611905
Internal energy at 298.15 K (Hartree): -393.606784
Enthalpy at 298.15 K (Hartree): -393.60584
Free energy at 298.15 K (Hartree): -393.641016
Heat capacity at 298.15 K (cal/mol K): 19.802
Atomization energy at 0 K (kcal/mol): -1197.184260524
Atomization energy at 298.15 K (kcal/mol): -1203.747377155
Atomization enthalpy at 298.15 K (kcal/mol): -1209.672944642
Atomization free energy at 298.15 K (kcal/mol): -1121.197940696