Molecule SMILES: O=CCC1CN1
Rotational constants A, B, C (GHz): 10.19911, 1.95836, 1.83171
Dipole moment mu (Debye): 2.6802
Isotropic polarizability alpha (Bohr^3): 50.56
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 666.334
Zero-point vibrational energy (Hartree): 0.107552
Internal energy at 0 K (Hartree): -286.466852
Internal energy at 298.15 K (Hartree): -286.460524
Enthalpy at 298.15 K (Hartree): -286.45958
Free energy at 298.15 K (Hartree): -286.497584
Heat capacity at 298.15 K (cal/mol K): 21.436
Atomization energy at 0 K (kcal/mol): -1210.724022217
Atomization energy at 298.15 K (kcal/mol): -1218.306840973
Atomization enthalpy at 298.15 K (kcal/mol): -1225.419655488
Atomization free energy at 298.15 K (kcal/mol): -1127.883421582