Molecule SMILES: N#CC1N=COC2CC12
Rotational constants A, B, C (GHz): 3.19256, 1.49462, 1.15872
Dipole moment mu (Debye): 4.6878
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1018.1249
Zero-point vibrational energy (Hartree): 0.11462
Internal energy at 0 K (Hartree): -416.80812
Internal energy at 298.15 K (Hartree): -416.800915
Enthalpy at 298.15 K (Hartree): -416.799971
Free energy at 298.15 K (Hartree): -416.840255
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1564.724439441
Atomization energy at 298.15 K (kcal/mol): -1573.53529331
Atomization enthalpy at 298.15 K (kcal/mol): -1581.832217308
Atomization free energy at 298.15 K (kcal/mol): -1461.760252685