Molecule SMILES: CC1NC1(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.14595, 1.38951, 0.99361
Dipole moment mu (Debye): 2.4681
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1264.7358
Zero-point vibrational energy (Hartree): 0.168417
Internal energy at 0 K (Hartree): -440.273626
Internal energy at 298.15 K (Hartree): -440.263229
Enthalpy at 298.15 K (Hartree): -440.262285
Free energy at 298.15 K (Hartree): -440.309273
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -1868.076722748
Atomization energy at 298.15 K (kcal/mol): -1879.3273316091
Atomization enthalpy at 298.15 K (kcal/mol): -1890.589235632
Atomization free energy at 298.15 K (kcal/mol): -1733.9410264171