Molecule SMILES: CC1(CN(C1)C=O)CO
Rotational constants A, B, C (GHz): 3.64257, 0.88818, 0.84358
Dipole moment mu (Debye): 4.3413
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1428.5171
Zero-point vibrational energy (Hartree): 0.169499
Internal energy at 0 K (Hartree): -440.292493
Internal energy at 298.15 K (Hartree): -440.282555
Enthalpy at 298.15 K (Hartree): -440.281611
Free energy at 298.15 K (Hartree): -440.328383
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1879.915935051
Atomization energy at 298.15 K (kcal/mol): -1891.454570543
Atomization enthalpy at 298.15 K (kcal/mol): -1902.716474566
Atomization free energy at 298.15 K (kcal/mol): -1745.932723407