Molecule SMILES: O=C1CC2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.71724, 1.70296, 1.25018
Dipole moment mu (Debye): 5.9318
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 981.2954
Zero-point vibrational energy (Hartree): 0.114173
Internal energy at 0 K (Hartree): -416.802675
Internal energy at 298.15 K (Hartree): -416.795551
Enthalpy at 298.15 K (Hartree): -416.794607
Free energy at 298.15 K (Hartree): -416.834299
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1561.3076529361
Atomization energy at 298.15 K (kcal/mol): -1570.1693350341
Atomization enthalpy at 298.15 K (kcal/mol): -1578.466259032
Atomization free energy at 298.15 K (kcal/mol): -1458.0228090811