Molecule SMILES: CCC(CNC=O)OC
Rotational constants A, B, C (GHz): 2.60075, 0.81958, 0.67856
Dipole moment mu (Debye): 4.046
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1717.0547
Zero-point vibrational energy (Hartree): 0.19218
Internal energy at 0 K (Hartree): -441.505183
Internal energy at 298.15 K (Hartree): -441.494078
Enthalpy at 298.15 K (Hartree): -441.493134
Free energy at 298.15 K (Hartree): -441.543156
Heat capacity at 298.15 K (cal/mol K): 38.265
Atomization energy at 0 K (kcal/mol): -2013.038204347
Atomization energy at 298.15 K (kcal/mol): -2025.6216423241
Atomization enthalpy at 298.15 K (kcal/mol): -2038.0695383571
Atomization free energy at 298.15 K (kcal/mol): -1866.991132178