Molecule SMILES: CCN1CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.6695, 1.42702, 1.10941
Dipole moment mu (Debye): 3.9781
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1155.9715
Zero-point vibrational energy (Hartree): 0.16112
Internal energy at 0 K (Hartree): -419.224902
Internal energy at 298.15 K (Hartree): -419.216509
Enthalpy at 298.15 K (Hartree): -419.215565
Free energy at 298.15 K (Hartree): -419.258483
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1825.573655651
Atomization energy at 298.15 K (kcal/mol): -1837.193239804
Atomization enthalpy at 298.15 K (kcal/mol): -1847.862147822
Atomization free energy at 298.15 K (kcal/mol): -1696.774923365