Molecule SMILES: CCC1(C)CNC(=O)O1
Rotational constants A, B, C (GHz): 2.53745, 1.29877, 1.13364
Dipole moment mu (Debye): 4.7864
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1195.0771
Zero-point vibrational energy (Hartree): 0.171078
Internal energy at 0 K (Hartree): -440.354658
Internal energy at 298.15 K (Hartree): -440.34548
Enthalpy at 298.15 K (Hartree): -440.344536
Free energy at 298.15 K (Hartree): -440.388472
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -1918.925032036
Atomization energy at 298.15 K (kcal/mol): -1930.9405743681
Atomization enthalpy at 298.15 K (kcal/mol): -1942.2024783911
Atomization free energy at 298.15 K (kcal/mol): -1783.639111708