Molecule SMILES: CC1(O)CC2NC2C1O
Rotational constants A, B, C (GHz): 2.27293, 1.7048, 1.34522
Dipole moment mu (Debye): 1.5939
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1042.435
Zero-point vibrational energy (Hartree): 0.171114
Internal energy at 0 K (Hartree): -440.265712
Internal energy at 298.15 K (Hartree): -440.257032
Enthalpy at 298.15 K (Hartree): -440.256088
Free energy at 298.15 K (Hartree): -440.298223
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1863.1106165221
Atomization energy at 298.15 K (kcal/mol): -1875.438658336
Atomization enthalpy at 298.15 K (kcal/mol): -1886.700562359
Atomization free energy at 298.15 K (kcal/mol): -1727.0070519671