Molecule SMILES: C1C(=O)CN1CCCO
Rotational constants A, B, C (GHz): 6.36186, 0.5783, 0.5474
Dipole moment mu (Debye): 3.5661
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1955.7492
Zero-point vibrational energy (Hartree): 0.168698
Internal energy at 0 K (Hartree): -440.2639
Internal energy at 298.15 K (Hartree): -440.254049
Enthalpy at 298.15 K (Hartree): -440.253105
Free energy at 298.15 K (Hartree): -440.299868
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1861.973570214
Atomization energy at 298.15 K (kcal/mol): -1873.566798989
Atomization enthalpy at 298.15 K (kcal/mol): -1884.828703012
Atomization free energy at 298.15 K (kcal/mol): -1728.039304272