Molecule SMILES: CC1(O)C2C3NC2C13O
Rotational constants A, B, C (GHz): 2.68599, 1.60917, 1.46641
Dipole moment mu (Debye): 3.2675
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 983.7929
Zero-point vibrational energy (Hartree): 0.146159
Internal energy at 0 K (Hartree): -438.985373
Internal energy at 298.15 K (Hartree): -438.977078
Enthalpy at 298.15 K (Hartree): -438.976133
Free energy at 298.15 K (Hartree): -439.017463
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1687.537990885
Atomization energy at 298.15 K (kcal/mol): -1698.330518176
Atomization enthalpy at 298.15 K (kcal/mol): -1708.40580268
Atomization free energy at 298.15 K (kcal/mol): -1564.5412068131