Molecule SMILES: CC1=CN2CC(O)C2=N1
Rotational constants A, B, C (GHz): 4.52829, 1.12137, 0.94327
Dipole moment mu (Debye): 3.1901
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1238.1855
Zero-point vibrational energy (Hartree): 0.136978
Internal energy at 0 K (Hartree): -418.010199
Internal energy at 298.15 K (Hartree): -418.001987
Enthalpy at 298.15 K (Hartree): -418.001042
Free energy at 298.15 K (Hartree): -418.043289
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1691.188210738
Atomization energy at 298.15 K (kcal/mol): -1701.144268532
Atomization enthalpy at 298.15 K (kcal/mol): -1710.626557031
Atomization free energy at 298.15 K (kcal/mol): -1575.4523333051