Molecule SMILES: CCC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 3.5513, 1.14435, 0.92039
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1257.7818
Zero-point vibrational energy (Hartree): 0.122656
Internal energy at 0 K (Hartree): -434.031873
Internal energy at 298.15 K (Hartree): -434.023245
Enthalpy at 298.15 K (Hartree): -434.022301
Free energy at 298.15 K (Hartree): -434.065901
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1556.18466946
Atomization energy at 298.15 K (kcal/mol): -1564.990503257
Atomization enthalpy at 298.15 K (kcal/mol): -1573.8804232601
Atomization free energy at 298.15 K (kcal/mol): -1447.4147694361