Molecule SMILES: CC1OC1C1=NC=NO1
Rotational constants A, B, C (GHz): 3.9569, 1.18565, 1.06689
Dipole moment mu (Debye): 2.3693
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1126.3912
Zero-point vibrational energy (Hartree): 0.11274
Internal energy at 0 K (Hartree): -453.924672
Internal energy at 298.15 K (Hartree): -453.917044
Enthalpy at 298.15 K (Hartree): -453.9161
Free energy at 298.15 K (Hartree): -453.957576
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1501.186015646
Atomization energy at 298.15 K (kcal/mol): -1509.7308056991
Atomization enthalpy at 298.15 K (kcal/mol): -1518.027729697
Atomization free energy at 298.15 K (kcal/mol): -1398.4483596391