Molecule SMILES: CC(=N)NC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.90056, 0.95406, 0.80399
Dipole moment mu (Debye): 4.9371
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1430.2565
Zero-point vibrational energy (Hartree): 0.147493
Internal energy at 0 K (Hartree): -435.286849
Internal energy at 298.15 K (Hartree): -435.277497
Enthalpy at 298.15 K (Hartree): -435.276552
Free energy at 298.15 K (Hartree): -435.322182
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1715.84178433
Atomization energy at 298.15 K (kcal/mol): -1725.970407099
Atomization enthalpy at 298.15 K (kcal/mol): -1736.045691603
Atomization free energy at 298.15 K (kcal/mol): -1594.519821779