Molecule SMILES: CC1(NC1C=O)C#N
Rotational constants A, B, C (GHz): 3.82248, 1.29738, 1.20315
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1010.9012
Zero-point vibrational energy (Hartree): 0.105613
Internal energy at 0 K (Hartree): -378.715834
Internal energy at 298.15 K (Hartree): -378.707746
Enthalpy at 298.15 K (Hartree): -378.706801
Free energy at 298.15 K (Hartree): -378.748573
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1410.662194815
Atomization energy at 298.15 K (kcal/mol): -1418.029777984
Atomization enthalpy at 298.15 K (kcal/mol): -1425.733705977
Atomization free energy at 298.15 K (kcal/mol): -1317.2041419