Molecule SMILES: CCCNC(=O)OC
Rotational constants A, B, C (GHz): 6.33792, 0.8343, 0.79894
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1496.5623
Zero-point vibrational energy (Hartree): 0.164195
Internal energy at 0 K (Hartree): -402.249257
Internal energy at 298.15 K (Hartree): -402.239277
Enthalpy at 298.15 K (Hartree): -402.238333
Free energy at 298.15 K (Hartree): -402.285702
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1756.633006875
Atomization energy at 298.15 K (kcal/mol): -1767.2561067361
Atomization enthalpy at 298.15 K (kcal/mol): -1777.925642263
Atomization free energy at 298.15 K (kcal/mol): -1632.125181131