Molecule SMILES: c1(nc(on1)N(=O)=O)O
Rotational constants A, B, C (GHz): 4.78179, 1.16215, 0.93493
Dipole moment mu (Debye): 2.8784
Isotropic polarizability alpha (Bohr^3): 53.77
HOMO energy (Hartree): -0.3053
LUMO energy (Hartree): -0.1273
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1095.2684
Zero-point vibrational energy (Hartree): 0.053433
Internal energy at 0 K (Hartree): -541.774447
Internal energy at 298.15 K (Hartree): -541.767537
Enthalpy at 298.15 K (Hartree): -541.766593
Free energy at 298.15 K (Hartree): -541.806833
Heat capacity at 298.15 K (cal/mol K): 24.118
Atomization energy at 0 K (kcal/mol): -985.647839079
Atomization energy at 298.15 K (kcal/mol): -990.198534347
Atomization enthalpy at 298.15 K (kcal/mol): -995.53047832
Atomization free energy at 298.15 K (kcal/mol): -915.192383577