Molecule SMILES: CC12CN1CCC2(C)O
Rotational constants A, B, C (GHz): 2.09964, 1.81897, 1.42963
Dipole moment mu (Debye): 2.6651
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1063.4097
Zero-point vibrational energy (Hartree): 0.193542
Internal energy at 0 K (Hartree): -404.342351
Internal energy at 298.15 K (Hartree): -404.333145
Enthalpy at 298.15 K (Hartree): -404.332201
Free energy at 298.15 K (Hartree): -404.375272
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -2047.535511622
Atomization energy at 298.15 K (kcal/mol): -2061.3112166991
Atomization enthalpy at 298.15 K (kcal/mol): -2073.759112732
Atomization free energy at 298.15 K (kcal/mol): -1898.574287657