Molecule SMILES: CN1C2C1C(O)CC2O
Rotational constants A, B, C (GHz): 2.00519, 1.68664, 1.20703
Dipole moment mu (Debye): 3.4966
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1117.4114
Zero-point vibrational energy (Hartree): 0.170406
Internal energy at 0 K (Hartree): -440.247207
Internal energy at 298.15 K (Hartree): -440.238044
Enthalpy at 298.15 K (Hartree): -440.237099
Free energy at 298.15 K (Hartree): -440.281052
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -1851.498562477
Atomization energy at 298.15 K (kcal/mol): -1863.523517444
Atomization enthalpy at 298.15 K (kcal/mol): -1874.784793958
Atomization free energy at 298.15 K (kcal/mol): -1716.232094928