Molecule SMILES: CC1(C)C2OC=NC12
Rotational constants A, B, C (GHz): 3.96069, 1.8354, 1.78252
Dipole moment mu (Debye): 1.5802
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 828.2886
Zero-point vibrational energy (Hartree): 0.142433
Internal energy at 0 K (Hartree): -363.863275
Internal energy at 298.15 K (Hartree): -363.855896
Enthalpy at 298.15 K (Hartree): -363.854952
Free energy at 298.15 K (Hartree): -363.894478
Heat capacity at 298.15 K (cal/mol K): 28.155
Atomization energy at 0 K (kcal/mol): -1651.444300714
Atomization energy at 298.15 K (kcal/mol): -1661.923073505
Atomization enthalpy at 298.15 K (kcal/mol): -1671.406617022
Atomization free energy at 298.15 K (kcal/mol): -1537.274058236