Molecule SMILES: CC1(CC1)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.57304, 0.97544, 0.81928
Dipole moment mu (Debye): 2.0163
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1419.2691
Zero-point vibrational energy (Hartree): 0.159245
Internal energy at 0 K (Hartree): -419.24183
Internal energy at 298.15 K (Hartree): -419.232534
Enthalpy at 298.15 K (Hartree): -419.23159
Free energy at 298.15 K (Hartree): -419.276266
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1836.1961280031
Atomization energy at 298.15 K (kcal/mol): -1847.249071529
Atomization enthalpy at 298.15 K (kcal/mol): -1857.917979547
Atomization free energy at 298.15 K (kcal/mol): -1707.9339159121