Molecule SMILES: CCC1OC(=O)C1N
Rotational constants A, B, C (GHz): 3.26624, 1.55102, 1.18035
Dipole moment mu (Debye): 3.1265
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1039.4635
Zero-point vibrational energy (Hartree): 0.142167
Internal energy at 0 K (Hartree): -401.024537
Internal energy at 298.15 K (Hartree): -401.016082
Enthalpy at 298.15 K (Hartree): -401.015138
Free energy at 298.15 K (Hartree): -401.057731
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1615.9618043091
Atomization energy at 298.15 K (kcal/mol): -1625.764749907
Atomization enthalpy at 298.15 K (kcal/mol): -1635.248293424
Atomization free energy at 298.15 K (kcal/mol): -1502.784908578