Molecule SMILES: C1CC2C3OC22C1NC32
Rotational constants A, B, C (GHz): 2.27907, 1.75539, 1.56272
Dipole moment mu (Debye): 1.5849
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 971.8479
Zero-point vibrational energy (Hartree): 0.150071
Internal energy at 0 K (Hartree): -401.943567
Internal energy at 298.15 K (Hartree): -401.936157
Enthalpy at 298.15 K (Hartree): -401.935213
Free energy at 298.15 K (Hartree): -401.97539
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1797.980202394
Atomization energy at 298.15 K (kcal/mol): -1809.328702659
Atomization enthalpy at 298.15 K (kcal/mol): -1819.404614672
Atomization free energy at 298.15 K (kcal/mol): -1675.071897091