Molecule SMILES: CC1(CNC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.69486, 1.28575, 1.16133
Dipole moment mu (Debye): 3.0191
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1149.365
Zero-point vibrational energy (Hartree): 0.159717
Internal energy at 0 K (Hartree): -419.198568
Internal energy at 298.15 K (Hartree): -419.189581
Enthalpy at 298.15 K (Hartree): -419.188637
Free energy at 298.15 K (Hartree): -419.232839
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1809.0488336451
Atomization energy at 298.15 K (kcal/mol): -1820.295677452
Atomization enthalpy at 298.15 K (kcal/mol): -1830.9645854701
Atomization free energy at 298.15 K (kcal/mol): -1680.683082569