Molecule SMILES: C1CC(C1)NC(=O)N
Rotational constants A, B, C (GHz): 5.42872, 1.03755, 1.00615
Dipole moment mu (Debye): 3.5171
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1216.7394
Zero-point vibrational energy (Hartree): 0.155133
Internal energy at 0 K (Hartree): -381.154633
Internal energy at 298.15 K (Hartree): -381.146298
Enthalpy at 298.15 K (Hartree): -381.145353
Free energy at 298.15 K (Hartree): -381.188258
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1685.327276678
Atomization energy at 298.15 K (kcal/mol): -1696.0940761
Atomization enthalpy at 298.15 K (kcal/mol): -1706.169988113
Atomization free energy at 298.15 K (kcal/mol): -1565.683273193