Molecule SMILES: CC1NC=C(C)C1=NO
Rotational constants A, B, C (GHz): 2.27727, 1.553, 1.00714
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1204.7212
Zero-point vibrational energy (Hartree): 0.159006
Internal energy at 0 K (Hartree): -419.187825
Internal energy at 298.15 K (Hartree): -419.17856
Enthalpy at 298.15 K (Hartree): -419.177616
Free energy at 298.15 K (Hartree): -419.22146
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -1802.307504458
Atomization energy at 298.15 K (kcal/mol): -1813.3799007631
Atomization enthalpy at 298.15 K (kcal/mol): -1824.048808781
Atomization free energy at 298.15 K (kcal/mol): -1673.542657658