Molecule SMILES: CC1=NN2CC(O)C2=C1
Rotational constants A, B, C (GHz): 4.79747, 1.09153, 0.93495
Dipole moment mu (Debye): 0.932
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1247.165
Zero-point vibrational energy (Hartree): 0.137061
Internal energy at 0 K (Hartree): -417.992962
Internal energy at 298.15 K (Hartree): -417.984752
Enthalpy at 298.15 K (Hartree): -417.983808
Free energy at 298.15 K (Hartree): -418.026272
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1680.371838105
Atomization energy at 298.15 K (kcal/mol): -1690.3291509171
Atomization enthalpy at 298.15 K (kcal/mol): -1699.812066925
Atomization free energy at 298.15 K (kcal/mol): -1564.774012652