Molecule SMILES: CC12CN(C1)C2CCO
Rotational constants A, B, C (GHz): 3.03394, 0.96274, 0.84817
Dipole moment mu (Debye): 2.903
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1451.1399
Zero-point vibrational energy (Hartree): 0.193898
Internal energy at 0 K (Hartree): -404.265336
Internal energy at 298.15 K (Hartree): -404.255866
Enthalpy at 298.15 K (Hartree): -404.254922
Free energy at 298.15 K (Hartree): -404.300334
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1999.207905987
Atomization energy at 298.15 K (kcal/mol): -2012.8179486881
Atomization enthalpy at 298.15 K (kcal/mol): -2025.265844721
Atomization free energy at 298.15 K (kcal/mol): -1851.5500182151