Molecule SMILES: CC1(CNC=O)CN1
Rotational constants A, B, C (GHz): 4.53127, 1.16388, 1.07577
Dipole moment mu (Debye): 3.3578
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1134.7596
Zero-point vibrational energy (Hartree): 0.153871
Internal energy at 0 K (Hartree): -381.125502
Internal energy at 298.15 K (Hartree): -381.11679
Enthalpy at 298.15 K (Hartree): -381.115846
Free energy at 298.15 K (Hartree): -381.159823
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1667.047311999
Atomization energy at 298.15 K (kcal/mol): -1677.577540528
Atomization enthalpy at 298.15 K (kcal/mol): -1687.65408005
Atomization free energy at 298.15 K (kcal/mol): -1547.840054778