Molecule SMILES: CN1C2CNC(=O)CC12
Rotational constants A, B, C (GHz): 2.65897, 1.4591, 1.31027
Dipole moment mu (Debye): 2.9391
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1060.3188
Zero-point vibrational energy (Hartree): 0.161113
Internal energy at 0 K (Hartree): -419.218047
Internal energy at 298.15 K (Hartree): -419.209576
Enthalpy at 298.15 K (Hartree): -419.208632
Free energy at 298.15 K (Hartree): -419.251549
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1821.272081456
Atomization energy at 298.15 K (kcal/mol): -1832.8427199071
Atomization enthalpy at 298.15 K (kcal/mol): -1843.511627925
Atomization free energy at 298.15 K (kcal/mol): -1692.423775959