Molecule SMILES: C(C1CN1)C1=CN=NO1
Rotational constants A, B, C (GHz): 5.36144, 0.92088, 0.81822
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1342.6392
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -434.015426
Internal energy at 298.15 K (Hartree): -434.007662
Enthalpy at 298.15 K (Hartree): -434.006717
Free energy at 298.15 K (Hartree): -434.048906
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1545.864028937
Atomization energy at 298.15 K (kcal/mol): -1555.21203051
Atomization enthalpy at 298.15 K (kcal/mol): -1564.101323004
Atomization free energy at 298.15 K (kcal/mol): -1436.750253981