Molecule SMILES: CNc1c(nno1)CO
Rotational constants A, B, C (GHz): 1.97008, 1.71629, 0.95563
Dipole moment mu (Debye): 4.0084
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1188.3182
Zero-point vibrational energy (Hartree): 0.123247
Internal energy at 0 K (Hartree): -471.177557
Internal energy at 298.15 K (Hartree): -471.168378
Enthalpy at 298.15 K (Hartree): -471.167434
Free energy at 298.15 K (Hartree): -471.211936
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1510.926837853
Atomization energy at 298.15 K (kcal/mol): -1519.386286682
Atomization enthalpy at 298.15 K (kcal/mol): -1528.2762066851
Atomization free energy at 298.15 K (kcal/mol): -1402.121169816