Molecule SMILES: CCC1C2NC2C1=NO
Rotational constants A, B, C (GHz): 2.12605, 1.57861, 1.00283
Dipole moment mu (Debye): 1.9723
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1207.2773
Zero-point vibrational energy (Hartree): 0.158516
Internal energy at 0 K (Hartree): -419.115716
Internal energy at 298.15 K (Hartree): -419.106773
Enthalpy at 298.15 K (Hartree): -419.105829
Free energy at 298.15 K (Hartree): -419.149501
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1757.0584579771
Atomization energy at 298.15 K (kcal/mol): -1768.33291218
Atomization enthalpy at 298.15 K (kcal/mol): -1779.0018201981
Atomization free energy at 298.15 K (kcal/mol): -1628.387737527