Molecule SMILES: CC12CN1CC21CC1O
Rotational constants A, B, C (GHz): 2.66941, 1.5249, 1.20428
Dipole moment mu (Debye): 2.8144
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1100.0762
Zero-point vibrational energy (Hartree): 0.169991
Internal energy at 0 K (Hartree): -403.082504
Internal energy at 298.15 K (Hartree): -403.073808
Enthalpy at 298.15 K (Hartree): -403.072864
Free energy at 298.15 K (Hartree): -403.115272
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1884.821800413
Atomization energy at 298.15 K (kcal/mol): -1897.140429592
Atomization enthalpy at 298.15 K (kcal/mol): -1908.402333615
Atomization free energy at 298.15 K (kcal/mol): -1749.135529343