Molecule SMILES: C1NC1C1CCO1
Rotational constants A, B, C (GHz): 7.2023, 1.70664, 1.49348
Dipole moment mu (Debye): 2.6639
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 829.718
Zero-point vibrational energy (Hartree): 0.137964
Internal energy at 0 K (Hartree): -325.723538
Internal energy at 298.15 K (Hartree): -325.716817
Enthalpy at 298.15 K (Hartree): -325.715872
Free energy at 298.15 K (Hartree): -325.754744
Heat capacity at 298.15 K (cal/mol K): 24.224
Atomization energy at 0 K (kcal/mol): -1467.606126529
Atomization energy at 298.15 K (kcal/mol): -1477.608619989
Atomization enthalpy at 298.15 K (kcal/mol): -1486.499167501
Atomization free energy at 298.15 K (kcal/mol): -1362.564884983