Molecule SMILES: CCCOC(=O)CNC
Rotational constants A, B, C (GHz): 5.20179, 0.58672, 0.56922
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 2067.3153
Zero-point vibrational energy (Hartree): 0.192335
Internal energy at 0 K (Hartree): -441.515099
Internal energy at 298.15 K (Hartree): -441.503957
Enthalpy at 298.15 K (Hartree): -441.503013
Free energy at 298.15 K (Hartree): -441.553125
Heat capacity at 298.15 K (cal/mol K): 38.137
Atomization energy at 0 K (kcal/mol): -2019.2605835911
Atomization energy at 298.15 K (kcal/mol): -2031.820803735
Atomization enthalpy at 298.15 K (kcal/mol): -2044.268699768
Atomization free energy at 298.15 K (kcal/mol): -1873.246769399