Molecule SMILES: C(CO)c1c(nno1)N
Rotational constants A, B, C (GHz): 3.25376, 0.99084, 0.79575
Dipole moment mu (Debye): 3.1886
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1378.8268
Zero-point vibrational energy (Hartree): 0.123541
Internal energy at 0 K (Hartree): -471.173632
Internal energy at 298.15 K (Hartree): -471.164456
Enthalpy at 298.15 K (Hartree): -471.163512
Free energy at 298.15 K (Hartree): -471.208992
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1508.463865028
Atomization energy at 298.15 K (kcal/mol): -1516.925196384
Atomization enthalpy at 298.15 K (kcal/mol): -1525.8151163871
Atomization free energy at 298.15 K (kcal/mol): -1400.27378332