Molecule SMILES: CC1CC1(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.13538, 1.56737, 1.0561
Dipole moment mu (Debye): 0.7307
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1156.6237
Zero-point vibrational energy (Hartree): 0.135158
Internal energy at 0 K (Hartree): -418.057354
Internal energy at 298.15 K (Hartree): -418.047938
Enthalpy at 298.15 K (Hartree): -418.046994
Free energy at 298.15 K (Hartree): -418.091541
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1720.778397633
Atomization energy at 298.15 K (kcal/mol): -1729.9789345911
Atomization enthalpy at 298.15 K (kcal/mol): -1739.461850599
Atomization free energy at 298.15 K (kcal/mol): -1605.7308975731