Molecule SMILES: CC12NC1C(C)(C)C2O
Rotational constants A, B, C (GHz): 2.32533, 1.44299, 1.30626
Dipole moment mu (Debye): 2.661
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1151.9995
Zero-point vibrational energy (Hartree): 0.19271
Internal energy at 0 K (Hartree): -404.319689
Internal energy at 298.15 K (Hartree): -404.310019
Enthalpy at 298.15 K (Hartree): -404.309074
Free energy at 298.15 K (Hartree): -404.353165
Heat capacity at 298.15 K (cal/mol K): 37.729
Atomization energy at 0 K (kcal/mol): -2033.314902664
Atomization energy at 298.15 K (kcal/mol): -2046.7994435651
Atomization enthalpy at 298.15 K (kcal/mol): -2059.246712089
Atomization free energy at 298.15 K (kcal/mol): -1884.701946194