Molecule SMILES: CC12CN1CC2(C)CO
Rotational constants A, B, C (GHz): 2.55187, 1.31741, 1.21257
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1177.8589
Zero-point vibrational energy (Hartree): 0.192842
Internal energy at 0 K (Hartree): -404.304183
Internal energy at 298.15 K (Hartree): -404.294482
Enthalpy at 298.15 K (Hartree): -404.293537
Free energy at 298.15 K (Hartree): -404.337934
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2023.5847481101
Atomization energy at 298.15 K (kcal/mol): -2037.0498362321
Atomization enthalpy at 298.15 K (kcal/mol): -2049.497104756
Atomization free energy at 298.15 K (kcal/mol): -1875.1443566151