Molecule SMILES: CC1CC2(C)NC2C1O
Rotational constants A, B, C (GHz): 2.71521, 1.41858, 1.08964
Dipole moment mu (Debye): 3.0796
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1199.7602
Zero-point vibrational energy (Hartree): 0.194982
Internal energy at 0 K (Hartree): -404.345798
Internal energy at 298.15 K (Hartree): -404.336831
Enthalpy at 298.15 K (Hartree): -404.335887
Free energy at 298.15 K (Hartree): -404.37905
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -2049.698535145
Atomization energy at 298.15 K (kcal/mol): -2063.6242148731
Atomization enthalpy at 298.15 K (kcal/mol): -2076.072110906
Atomization free energy at 298.15 K (kcal/mol): -1900.9450166591