Molecule SMILES: CC1(CO)CNC1C#N
Rotational constants A, B, C (GHz): 2.67242, 1.16007, 0.99847
Dipole moment mu (Debye): 3.2418
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1242.7511
Zero-point vibrational energy (Hartree): 0.15877
Internal energy at 0 K (Hartree): -419.19057
Internal energy at 298.15 K (Hartree): -419.181022
Enthalpy at 298.15 K (Hartree): -419.180078
Free energy at 298.15 K (Hartree): -419.225059
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -1804.030016663
Atomization energy at 298.15 K (kcal/mol): -1814.924827921
Atomization enthalpy at 298.15 K (kcal/mol): -1825.593735939
Atomization free energy at 298.15 K (kcal/mol): -1675.801062549