Molecule SMILES: CC1C2NC1C2(O)CO
Rotational constants A, B, C (GHz): 3.02672, 1.31301, 1.03729
Dipole moment mu (Debye): 3.3016
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1199.3629
Zero-point vibrational energy (Hartree): 0.169989
Internal energy at 0 K (Hartree): -440.197486
Internal energy at 298.15 K (Hartree): -440.188259
Enthalpy at 298.15 K (Hartree): -440.187315
Free energy at 298.15 K (Hartree): -440.231127
Heat capacity at 298.15 K (cal/mol K): 35.258
Atomization energy at 0 K (kcal/mol): -1820.2981874881
Atomization energy at 298.15 K (kcal/mol): -1832.2829818791
Atomization enthalpy at 298.15 K (kcal/mol): -1843.544885902
Atomization free energy at 298.15 K (kcal/mol): -1684.9037081031