Molecule SMILES: O=C1CCC2NC2CN1
Rotational constants A, B, C (GHz): 3.20979, 1.33356, 1.02521
Dipole moment mu (Debye): 3.5035
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1155.1953
Zero-point vibrational energy (Hartree): 0.162867
Internal energy at 0 K (Hartree): -419.221706
Internal energy at 298.15 K (Hartree): -419.213893
Enthalpy at 298.15 K (Hartree): -419.212949
Free energy at 298.15 K (Hartree): -419.254247
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1823.568136887
Atomization energy at 298.15 K (kcal/mol): -1835.55167626
Atomization enthalpy at 298.15 K (kcal/mol): -1846.220584278
Atomization free energy at 298.15 K (kcal/mol): -1694.116795241