Molecule SMILES: O=C1C2CC2N1CC#N
Rotational constants A, B, C (GHz): 2.65036, 1.45378, 1.16825
Dipole moment mu (Debye): 3.7767
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1055.3753
Zero-point vibrational energy (Hartree): 0.11296
Internal energy at 0 K (Hartree): -416.804301
Internal energy at 298.15 K (Hartree): -416.79646
Enthalpy at 298.15 K (Hartree): -416.795516
Free energy at 298.15 K (Hartree): -416.837449
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1562.3279825701
Atomization energy at 298.15 K (kcal/mol): -1570.739740715
Atomization enthalpy at 298.15 K (kcal/mol): -1579.036664713
Atomization free energy at 298.15 K (kcal/mol): -1459.9994624311