Molecule SMILES: CCNC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.96062, 1.00277, 0.88139
Dipole moment mu (Debye): 2.0807
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1426.1116
Zero-point vibrational energy (Hartree): 0.169099
Internal energy at 0 K (Hartree): -440.308927
Internal energy at 298.15 K (Hartree): -440.29881
Enthalpy at 298.15 K (Hartree): -440.297865
Free energy at 298.15 K (Hartree): -440.345004
Heat capacity at 298.15 K (cal/mol K): 36.123
Atomization energy at 0 K (kcal/mol): -1890.228417957
Atomization energy at 298.15 K (kcal/mol): -1901.654729338
Atomization enthalpy at 298.15 K (kcal/mol): -1912.916005852
Atomization free energy at 298.15 K (kcal/mol): -1756.362550496