Molecule SMILES: CNc1c(nco1)OC
Rotational constants A, B, C (GHz): 2.6112, 1.34678, 0.93099
Dipole moment mu (Debye): 1.1722
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1256.8074
Zero-point vibrational energy (Hartree): 0.135927
Internal energy at 0 K (Hartree): -455.151702
Internal energy at 298.15 K (Hartree): -455.142509
Enthalpy at 298.15 K (Hartree): -455.141565
Free energy at 298.15 K (Hartree): -455.187141
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1643.306764002
Atomization energy at 298.15 K (kcal/mol): -1652.646607958
Atomization enthalpy at 298.15 K (kcal/mol): -1662.129523966
Atomization free energy at 298.15 K (kcal/mol): -1528.788881538