Molecule SMILES: CNC1CC(C)OC1=O
Rotational constants A, B, C (GHz): 2.32698, 1.43235, 1.13087
Dipole moment mu (Debye): 4.4259
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1183.7954
Zero-point vibrational energy (Hartree): 0.171585
Internal energy at 0 K (Hartree): -440.325859
Internal energy at 298.15 K (Hartree): -440.316751
Enthalpy at 298.15 K (Hartree): -440.315807
Free energy at 298.15 K (Hartree): -440.359763
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1900.853400345
Atomization energy at 298.15 K (kcal/mol): -1912.9128683071
Atomization enthalpy at 298.15 K (kcal/mol): -1924.17477233
Atomization free energy at 298.15 K (kcal/mol): -1765.623955827