Molecule SMILES: CC1C2NC2C1(O)CO
Rotational constants A, B, C (GHz): 2.52673, 1.42255, 1.22772
Dipole moment mu (Debye): 2.9375
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1114.4471
Zero-point vibrational energy (Hartree): 0.170554
Internal energy at 0 K (Hartree): -440.238065
Internal energy at 298.15 K (Hartree): -440.229054
Enthalpy at 298.15 K (Hartree): -440.22811
Free energy at 298.15 K (Hartree): -440.271381
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1845.7618751991
Atomization energy at 298.15 K (kcal/mol): -1857.8822115341
Atomization enthalpy at 298.15 K (kcal/mol): -1869.144115557
Atomization free energy at 298.15 K (kcal/mol): -1710.1634553891