Molecule SMILES: CC1(O)C2NC2C1=NO
Rotational constants A, B, C (GHz): 2.47356, 1.59336, 1.26286
Dipole moment mu (Debye): 0.9348
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1038.0185
Zero-point vibrational energy (Hartree): 0.134157
Internal energy at 0 K (Hartree): -455.046487
Internal energy at 298.15 K (Hartree): -455.037819
Enthalpy at 298.15 K (Hartree): -455.036875
Free energy at 298.15 K (Hartree): -455.079213
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1577.2834045671
Atomization energy at 298.15 K (kcal/mol): -1586.952690748
Atomization enthalpy at 298.15 K (kcal/mol): -1596.435606756
Atomization free energy at 298.15 K (kcal/mol): -1461.0630901861