Molecule SMILES: CC1NCC1=NO
Rotational constants A, B, C (GHz): 4.70096, 2.01823, 1.50599
Dipole moment mu (Debye): 1.1445
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 807.1883
Zero-point vibrational energy (Hartree): 0.124472
Internal energy at 0 K (Hartree): -341.767606
Internal energy at 298.15 K (Hartree): -341.760258
Enthalpy at 298.15 K (Hartree): -341.759314
Free energy at 298.15 K (Hartree): -341.798909
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1346.655021797
Atomization energy at 298.15 K (kcal/mol): -1355.3748868611
Atomization enthalpy at 298.15 K (kcal/mol): -1363.673065877
Atomization free energy at 298.15 K (kcal/mol): -1248.052022591