Molecule SMILES: C1CN1CCCO
Rotational constants A, B, C (GHz): 9.73433, 1.01065, 0.96884
Dipole moment mu (Debye): 2.1266
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1196.3784
Zero-point vibrational energy (Hartree): 0.159372
Internal energy at 0 K (Hartree): -326.93544
Internal energy at 298.15 K (Hartree): -326.927237
Enthalpy at 298.15 K (Hartree): -326.926293
Free energy at 298.15 K (Hartree): -326.968496
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1600.2339187331
Atomization energy at 298.15 K (kcal/mol): -1611.083549343
Atomization enthalpy at 298.15 K (kcal/mol): -1621.160716374
Atomization free energy at 298.15 K (kcal/mol): -1482.982607065