Molecule SMILES: O=CNCC1CCO1
Rotational constants A, B, C (GHz): 6.59551, 0.98206, 0.90126
Dipole moment mu (Debye): 3.574
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1254.3238
Zero-point vibrational energy (Hartree): 0.142694
Internal energy at 0 K (Hartree): -401.004887
Internal energy at 298.15 K (Hartree): -400.996667
Enthalpy at 298.15 K (Hartree): -400.995723
Free energy at 298.15 K (Hartree): -401.039248
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1603.631252459
Atomization energy at 298.15 K (kcal/mol): -1613.581662672
Atomization enthalpy at 298.15 K (kcal/mol): -1623.065206189
Atomization free energy at 298.15 K (kcal/mol): -1491.186659731