Molecule SMILES: OC1CN2CC2C2NC12
Rotational constants A, B, C (GHz): 2.31698, 2.01839, 1.48901
Dipole moment mu (Debye): 3.2777
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 950.3358
Zero-point vibrational energy (Hartree): 0.162696
Internal energy at 0 K (Hartree): -419.15191
Internal energy at 298.15 K (Hartree): -419.144743
Enthalpy at 298.15 K (Hartree): -419.143799
Free energy at 298.15 K (Hartree): -419.183128
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1779.770518723
Atomization energy at 298.15 K (kcal/mol): -1792.1594289101
Atomization enthalpy at 298.15 K (kcal/mol): -1802.828336928
Atomization free energy at 298.15 K (kcal/mol): -1649.4889826701