Molecule SMILES: CC12CN1CC(O)C=C2
Rotational constants A, B, C (GHz): 3.26755, 1.28194, 1.08489
Dipole moment mu (Debye): 1.8137
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1175.5459
Zero-point vibrational energy (Hartree): 0.171025
Internal energy at 0 K (Hartree): -403.126005
Internal energy at 298.15 K (Hartree): -403.117379
Enthalpy at 298.15 K (Hartree): -403.116435
Free energy at 298.15 K (Hartree): -403.158847
Heat capacity at 298.15 K (cal/mol K): 33.752
Atomization energy at 0 K (kcal/mol): -1912.1190694221
Atomization energy at 298.15 K (kcal/mol): -1924.4816242311
Atomization enthalpy at 298.15 K (kcal/mol): -1935.743528254
Atomization free energy at 298.15 K (kcal/mol): -1776.479234018