Molecule SMILES: C1C(=NO)CN1CCO
Rotational constants A, B, C (GHz): 5.19005, 0.74316, 0.6694
Dipole moment mu (Debye): 1.8261
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1635.5189
Zero-point vibrational energy (Hartree): 0.157342
Internal energy at 0 K (Hartree): -456.259867
Internal energy at 298.15 K (Hartree): -456.250201
Enthalpy at 298.15 K (Hartree): -456.249257
Free energy at 298.15 K (Hartree): -456.294906
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1710.838655073
Atomization energy at 298.15 K (kcal/mol): -1721.6587927601
Atomization enthalpy at 298.15 K (kcal/mol): -1732.327700778
Atomization free energy at 298.15 K (kcal/mol): -1582.698807237