Molecule SMILES: C(C#N)N=c1onno1
Rotational constants A, B, C (GHz): 4.33265, 1.04315, 0.93743
Dipole moment mu (Debye): 3.2043
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.3037
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1160.6945
Zero-point vibrational energy (Hartree): 0.06437
Internal energy at 0 K (Hartree): -484.787021
Internal energy at 298.15 K (Hartree): -484.77951
Enthalpy at 298.15 K (Hartree): -484.778566
Free energy at 298.15 K (Hartree): -484.820939
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1117.943051513
Atomization energy at 298.15 K (kcal/mol): -1123.005794125
Atomization enthalpy at 298.15 K (kcal/mol): -1128.930734103
Atomization free energy at 298.15 K (kcal/mol): -1041.967399338