Molecule SMILES: CC1CC(C)(O)C2NC12
Rotational constants A, B, C (GHz): 2.64322, 1.36767, 1.20174
Dipole moment mu (Debye): 1.9655
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1170.7856
Zero-point vibrational energy (Hartree): 0.194266
Internal energy at 0 K (Hartree): -404.342693
Internal energy at 298.15 K (Hartree): -404.333582
Enthalpy at 298.15 K (Hartree): -404.332638
Free energy at 298.15 K (Hartree): -404.37567
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -2047.7501197001
Atomization energy at 298.15 K (kcal/mol): -2061.585438132
Atomization enthalpy at 298.15 K (kcal/mol): -2074.033334165
Atomization free energy at 298.15 K (kcal/mol): -1898.8240362391