Molecule SMILES: CC1(CN1C=O)C#N
Rotational constants A, B, C (GHz): 4.54817, 1.31554, 1.2191
Dipole moment mu (Debye): 2.7906
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 983.2634
Zero-point vibrational energy (Hartree): 0.105677
Internal energy at 0 K (Hartree): -378.725892
Internal energy at 298.15 K (Hartree): -378.717891
Enthalpy at 298.15 K (Hartree): -378.716947
Free energy at 298.15 K (Hartree): -378.758404
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1416.973680337
Atomization energy at 298.15 K (kcal/mol): -1424.3958567891
Atomization enthalpy at 298.15 K (kcal/mol): -1432.100412291
Atomization free energy at 298.15 K (kcal/mol): -1323.373182879