Molecule SMILES: O=CNC1=CCN2CC12
Rotational constants A, B, C (GHz): 3.55754, 1.27612, 1.00276
Dipole moment mu (Debye): 3.946
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1157.0264
Zero-point vibrational energy (Hartree): 0.137697
Internal energy at 0 K (Hartree): -418.01073
Internal energy at 298.15 K (Hartree): -418.003042
Enthalpy at 298.15 K (Hartree): -418.002097
Free energy at 298.15 K (Hartree): -418.043439
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1691.5214180171
Atomization energy at 298.15 K (kcal/mol): -1701.8062905271
Atomization enthalpy at 298.15 K (kcal/mol): -1711.288579026
Atomization free energy at 298.15 K (kcal/mol): -1575.546459655