Molecule SMILES: CC1(O)CC2CN2C1
Rotational constants A, B, C (GHz): 3.67456, 1.70538, 1.68231
Dipole moment mu (Debye): 1.9469
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 884.031
Zero-point vibrational energy (Hartree): 0.165974
Internal energy at 0 K (Hartree): -365.043399
Internal energy at 298.15 K (Hartree): -365.035737
Enthalpy at 298.15 K (Hartree): -365.034793
Free energy at 298.15 K (Hartree): -365.074777
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1764.1311119161
Atomization energy at 298.15 K (kcal/mol): -1776.209405148
Atomization enthalpy at 298.15 K (kcal/mol): -1786.878940675
Atomization free energy at 298.15 K (kcal/mol): -1636.699721741