Molecule SMILES: CC1(C)NC(C=O)C1O
Rotational constants A, B, C (GHz): 2.96097, 1.11779, 0.99664
Dipole moment mu (Debye): 4.3287
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1274.5353
Zero-point vibrational energy (Hartree): 0.168008
Internal energy at 0 K (Hartree): -440.271713
Internal energy at 298.15 K (Hartree): -440.26171
Enthalpy at 298.15 K (Hartree): -440.260765
Free energy at 298.15 K (Hartree): -440.306592
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -1866.876298031
Atomization energy at 298.15 K (kcal/mol): -1878.374145438
Atomization enthalpy at 298.15 K (kcal/mol): -1889.635421952
Atomization free energy at 298.15 K (kcal/mol): -1732.2586747881