Molecule SMILES: O=CC1OC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.41051, 1.78924, 1.32533
Dipole moment mu (Debye): 5.554
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 956.925
Zero-point vibrational energy (Hartree): 0.101133
Internal energy at 0 K (Hartree): -473.872847
Internal energy at 298.15 K (Hartree): -473.865227
Enthalpy at 298.15 K (Hartree): -473.864283
Free energy at 298.15 K (Hartree): -473.905503
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1480.9363002161
Atomization energy at 298.15 K (kcal/mol): -1488.597557597
Atomization enthalpy at 298.15 K (kcal/mol): -1496.30148559
Atomization free energy at 298.15 K (kcal/mol): -1384.78058611