Molecule SMILES: CC1CC(O)C2CN2C1
Rotational constants A, B, C (GHz): 2.39781, 1.46913, 1.02291
Dipole moment mu (Debye): 2.2552
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1229.1979
Zero-point vibrational energy (Hartree): 0.195462
Internal energy at 0 K (Hartree): -404.329355
Internal energy at 298.15 K (Hartree): -404.320544
Enthalpy at 298.15 K (Hartree): -404.3196
Free energy at 298.15 K (Hartree): -404.362443
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -2039.3804046581
Atomization energy at 298.15 K (kcal/mol): -2053.40397579
Atomization enthalpy at 298.15 K (kcal/mol): -2065.851871823
Atomization free energy at 298.15 K (kcal/mol): -1890.523974696