Molecule SMILES: CCC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 4.76355, 1.05204, 0.87093
Dipole moment mu (Debye): 4.3955
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1297.8868
Zero-point vibrational energy (Hartree): 0.123722
Internal energy at 0 K (Hartree): -434.044844
Internal energy at 298.15 K (Hartree): -434.036541
Enthalpy at 298.15 K (Hartree): -434.035597
Free energy at 298.15 K (Hartree): -434.07908
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1564.3240886991
Atomization energy at 298.15 K (kcal/mol): -1573.333862921
Atomization enthalpy at 298.15 K (kcal/mol): -1582.223782924
Atomization free energy at 298.15 K (kcal/mol): -1455.684710547