Molecule SMILES: O=CN1CCC2NC2C1
Rotational constants A, B, C (GHz): 2.96504, 1.34615, 1.16869
Dipole moment mu (Debye): 5.0905
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1111.5433
Zero-point vibrational energy (Hartree): 0.162675
Internal energy at 0 K (Hartree): -419.218853
Internal energy at 298.15 K (Hartree): -419.211103
Enthalpy at 298.15 K (Hartree): -419.210159
Free energy at 298.15 K (Hartree): -419.251617
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1821.7778537101
Atomization energy at 298.15 K (kcal/mol): -1833.80092615
Atomization enthalpy at 298.15 K (kcal/mol): -1844.469834168
Atomization free energy at 298.15 K (kcal/mol): -1692.4664465711