Molecule SMILES: CCC1(C)NC(=O)C1O
Rotational constants A, B, C (GHz): 2.36414, 1.2109, 1.13636
Dipole moment mu (Debye): 2.9956
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1230.0921
Zero-point vibrational energy (Hartree): 0.16862
Internal energy at 0 K (Hartree): -440.311963
Internal energy at 298.15 K (Hartree): -440.301779
Enthalpy at 298.15 K (Hartree): -440.300835
Free energy at 298.15 K (Hartree): -440.347043
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -1892.133535281
Atomization energy at 298.15 K (kcal/mol): -1903.5178035591
Atomization enthalpy at 298.15 K (kcal/mol): -1914.7797075821
Atomization free energy at 298.15 K (kcal/mol): -1757.642041347