Molecule SMILES: CNC(=O)CC1(C)CO1
Rotational constants A, B, C (GHz): 2.75588, 1.07792, 0.94774
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1342.4997
Zero-point vibrational energy (Hartree): 0.16903
Internal energy at 0 K (Hartree): -440.306203
Internal energy at 298.15 K (Hartree): -440.29601
Enthalpy at 298.15 K (Hartree): -440.295066
Free energy at 298.15 K (Hartree): -440.34225
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1888.519083441
Atomization energy at 298.15 K (kcal/mol): -1899.897704138
Atomization enthalpy at 298.15 K (kcal/mol): -1911.159608161
Atomization free energy at 298.15 K (kcal/mol): -1754.63439071