Molecule SMILES: CN=C1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.55039, 1.0343, 0.91935
Dipole moment mu (Debye): 1.9167
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1333.1632
Zero-point vibrational energy (Hartree): 0.159497
Internal energy at 0 K (Hartree): -419.173954
Internal energy at 298.15 K (Hartree): -419.165026
Enthalpy at 298.15 K (Hartree): -419.164082
Free energy at 298.15 K (Hartree): -419.208457
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1793.603327119
Atomization energy at 298.15 K (kcal/mol): -1804.8871939571
Atomization enthalpy at 298.15 K (kcal/mol): -1815.556101975
Atomization free energy at 298.15 K (kcal/mol): -1665.383158131