Molecule SMILES: CC1C(N1C)C(=O)CO
Rotational constants A, B, C (GHz): 2.99115, 0.90331, 0.83509
Dipole moment mu (Debye): 4.3457
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1485.276
Zero-point vibrational energy (Hartree): 0.167942
Internal energy at 0 K (Hartree): -440.271309
Internal energy at 298.15 K (Hartree): -440.261109
Enthalpy at 298.15 K (Hartree): -440.260165
Free energy at 298.15 K (Hartree): -440.306825
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1866.622784395
Atomization energy at 298.15 K (kcal/mol): -1877.997012529
Atomization enthalpy at 298.15 K (kcal/mol): -1889.258916552
Atomization free energy at 298.15 K (kcal/mol): -1732.404884385