Molecule SMILES: CCC1NC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.41168, 1.18557, 0.89614
Dipole moment mu (Debye): 4.6949
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1305.3019
Zero-point vibrational energy (Hartree): 0.12352
Internal energy at 0 K (Hartree): -396.925547
Internal energy at 298.15 K (Hartree): -396.916383
Enthalpy at 298.15 K (Hartree): -396.915439
Free energy at 298.15 K (Hartree): -396.959954
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1626.140000289
Atomization energy at 298.15 K (kcal/mol): -1634.610116771
Atomization enthalpy at 298.15 K (kcal/mol): -1643.500036774
Atomization free energy at 298.15 K (kcal/mol): -1517.863949848