Molecule SMILES: CC12NC1C(C)(O)C2O
Rotational constants A, B, C (GHz): 2.41908, 1.45316, 1.31588
Dipole moment mu (Debye): 3.2301
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1105.8168
Zero-point vibrational energy (Hartree): 0.169572
Internal energy at 0 K (Hartree): -440.251052
Internal energy at 298.15 K (Hartree): -440.241911
Enthalpy at 298.15 K (Hartree): -440.240967
Free energy at 298.15 K (Hartree): -440.284058
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1853.9113345821
Atomization energy at 298.15 K (kcal/mol): -1865.9500947471
Atomization enthalpy at 298.15 K (kcal/mol): -1877.21199877
Atomization free energy at 298.15 K (kcal/mol): -1718.1183869821