Molecule SMILES: CN1CC(=NO)C=C1
Rotational constants A, B, C (GHz): 6.40118, 1.24717, 1.06387
Dipole moment mu (Debye): 2.6455
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1079.8913
Zero-point vibrational energy (Hartree): 0.130557
Internal energy at 0 K (Hartree): -379.887533
Internal energy at 298.15 K (Hartree): -379.879621
Enthalpy at 298.15 K (Hartree): -379.878677
Free energy at 298.15 K (Hartree): -379.919671
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1518.0622426921
Atomization energy at 298.15 K (kcal/mol): -1527.317372933
Atomization enthalpy at 298.15 K (kcal/mol): -1536.207920445
Atomization free energy at 298.15 K (kcal/mol): -1410.856095096