Molecule SMILES: Cc1c(nco1)N
Rotational constants A, B, C (GHz): 3.60275, 3.52939, 1.80743
Dipole moment mu (Debye): 1.819
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 669.2522
Zero-point vibrational energy (Hartree): 0.102952
Internal energy at 0 K (Hartree): -340.671493
Internal energy at 298.15 K (Hartree): -340.664765
Enthalpy at 298.15 K (Hartree): -340.663821
Free energy at 298.15 K (Hartree): -340.702175
Heat capacity at 298.15 K (cal/mol K): 23.878
Atomization energy at 0 K (kcal/mol): -1286.685869194
Atomization energy at 298.15 K (kcal/mol): -1294.01768435
Atomization enthalpy at 298.15 K (kcal/mol): -1301.129871356
Atomization free energy at 298.15 K (kcal/mol): -1201.0641486711