Molecule SMILES: O=C1C2C3C1CC23C#N
Rotational constants A, B, C (GHz): 4.42753, 1.21586, 1.11733
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1048.7176
Zero-point vibrational energy (Hartree): 0.10171
Internal energy at 0 K (Hartree): -399.529336
Internal energy at 298.15 K (Hartree): -399.522453
Enthalpy at 298.15 K (Hartree): -399.521509
Free energy at 298.15 K (Hartree): -399.560766
Heat capacity at 298.15 K (cal/mol K): 26.518
Atomization energy at 0 K (kcal/mol): -1538.7317616431
Atomization energy at 298.15 K (kcal/mol): -1546.8567481751
Atomization enthalpy at 298.15 K (kcal/mol): -1554.560676168
Atomization free energy at 298.15 K (kcal/mol): -1442.318768847