Molecule SMILES: C1CC1(CO)NC(=O)N
Rotational constants A, B, C (GHz): 2.27582, 1.23389, 1.0285
Dipole moment mu (Debye): 3.1328
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1252.3175
Zero-point vibrational energy (Hartree): 0.158616
Internal energy at 0 K (Hartree): -456.363454
Internal energy at 298.15 K (Hartree): -456.353473
Enthalpy at 298.15 K (Hartree): -456.352529
Free energy at 298.15 K (Hartree): -456.398818
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1775.840429856
Atomization energy at 298.15 K (kcal/mol): -1786.4629022081
Atomization enthalpy at 298.15 K (kcal/mol): -1797.131810226
Atomization free energy at 298.15 K (kcal/mol): -1647.904522445