Molecule SMILES: O=CCNC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.72389, 0.80008, 0.71087
Dipole moment mu (Debye): 3.3358
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1534.9812
Zero-point vibrational energy (Hartree): 0.122181
Internal energy at 0 K (Hartree): -475.03181
Internal energy at 298.15 K (Hartree): -475.022653
Enthalpy at 298.15 K (Hartree): -475.021709
Free energy at 298.15 K (Hartree): -475.067523
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1580.3443934691
Atomization energy at 298.15 K (kcal/mol): -1588.818275005
Atomization enthalpy at 298.15 K (kcal/mol): -1597.708195008
Atomization free energy at 298.15 K (kcal/mol): -1472.736012604