Molecule SMILES: CCC(OC=O)C1CN1
Rotational constants A, B, C (GHz): 1.7156, 1.43936, 0.86478
Dipole moment mu (Debye): 3.4179
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1373.9005
Zero-point vibrational energy (Hartree): 0.169544
Internal energy at 0 K (Hartree): -440.282785
Internal energy at 298.15 K (Hartree): -440.272922
Enthalpy at 298.15 K (Hartree): -440.271978
Free energy at 298.15 K (Hartree): -440.318683
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1873.8240776791
Atomization energy at 298.15 K (kcal/mol): -1885.409776346
Atomization enthalpy at 298.15 K (kcal/mol): -1896.671680369
Atomization free energy at 298.15 K (kcal/mol): -1739.845886107