Molecule SMILES: COCc1c(nno1)N
Rotational constants A, B, C (GHz): 3.4966, 1.11412, 0.86348
Dipole moment mu (Debye): 4.9773
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1291.2732
Zero-point vibrational energy (Hartree): 0.123516
Internal energy at 0 K (Hartree): -471.164249
Internal energy at 298.15 K (Hartree): -471.155405
Enthalpy at 298.15 K (Hartree): -471.15446
Free energy at 298.15 K (Hartree): -471.198625
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1502.575948081
Atomization energy at 298.15 K (kcal/mol): -1511.245612425
Atomization enthalpy at 298.15 K (kcal/mol): -1520.134904919
Atomization free energy at 298.15 K (kcal/mol): -1393.7683975171