Molecule SMILES: OC1CCC2NC12C#N
Rotational constants A, B, C (GHz): 2.49327, 1.57014, 1.17272
Dipole moment mu (Debye): 4.2496
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1066.8926
Zero-point vibrational energy (Hartree): 0.138001
Internal energy at 0 K (Hartree): -418.008242
Internal energy at 298.15 K (Hartree): -418.000344
Enthalpy at 298.15 K (Hartree): -417.9994
Free energy at 298.15 K (Hartree): -418.04068
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1689.960175625
Atomization energy at 298.15 K (kcal/mol): -1700.1132712451
Atomization enthalpy at 298.15 K (kcal/mol): -1709.596187253
Atomization free energy at 298.15 K (kcal/mol): -1573.815162324