Molecule SMILES: NC(=O)C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.69081, 1.45087, 1.05338
Dipole moment mu (Debye): 4.3579
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1118.6599
Zero-point vibrational energy (Hartree): 0.13581
Internal energy at 0 K (Hartree): -455.12461
Internal energy at 298.15 K (Hartree): -455.115824
Enthalpy at 298.15 K (Hartree): -455.11488
Free energy at 298.15 K (Hartree): -455.15835
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1626.306290174
Atomization energy at 298.15 K (kcal/mol): -1635.901530293
Atomization enthalpy at 298.15 K (kcal/mol): -1645.384446301
Atomization free energy at 298.15 K (kcal/mol): -1510.722269919