Molecule SMILES: N=C1NC(=NO1)C1CC1
Rotational constants A, B, C (GHz): 5.44412, 0.98989, 0.89442
Dipole moment mu (Debye): 4.1591
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1282.607
Zero-point vibrational energy (Hartree): 0.12543
Internal energy at 0 K (Hartree): -434.051559
Internal energy at 298.15 K (Hartree): -434.043707
Enthalpy at 298.15 K (Hartree): -434.042763
Free energy at 298.15 K (Hartree): -434.084796
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1568.537811634
Atomization energy at 298.15 K (kcal/mol): -1577.830592415
Atomization enthalpy at 298.15 K (kcal/mol): -1586.720512418
Atomization free energy at 298.15 K (kcal/mol): -1459.271551991