Molecule SMILES: CC1NCC1(CO)C#N
Rotational constants A, B, C (GHz): 2.04387, 1.3517, 1.20081
Dipole moment mu (Debye): 2.8954
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1174.9165
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -419.195316
Internal energy at 298.15 K (Hartree): -419.185874
Enthalpy at 298.15 K (Hartree): -419.18493
Free energy at 298.15 K (Hartree): -419.229419
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1807.008174377
Atomization energy at 298.15 K (kcal/mol): -1817.9695015891
Atomization enthalpy at 298.15 K (kcal/mol): -1828.638409607
Atomization free energy at 298.15 K (kcal/mol): -1678.537001789