Molecule SMILES: C1COCC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.46138, 1.5971, 1.1264
Dipole moment mu (Debye): 2.8912
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1096.2107
Zero-point vibrational energy (Hartree): 0.149756
Internal energy at 0 K (Hartree): -439.11001
Internal energy at 298.15 K (Hartree): -439.102053
Enthalpy at 298.15 K (Hartree): -439.101108
Free energy at 298.15 K (Hartree): -439.142709
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1765.7488301181
Atomization energy at 298.15 K (kcal/mol): -1776.7534554511
Atomization enthalpy at 298.15 K (kcal/mol): -1786.828739955
Atomization free energy at 298.15 K (kcal/mol): -1643.134199027